(2R)-N-[(2S)-1-[(3S,3aS,6aR)-3-(6-cyclopropyl-4,5-dioxo-3-propylhexanoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-methyl-1-oxobutan-2-yl]-4-oxo-2-propan-2-yl-8-(2H-tetrazol-5-yl)octanamide;(2R)-N-[(2S)-1-[(3S,3aS,6aR)-3-[(7S)-4,5-dioxo-7-phenyl-3-propyloctanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-methyl-1-oxobutan-2-yl]-4-oxo-2-propan-2-yl-8-(2H-tetrazol-5-yl)octanamide;(2R)-N-[(2S)-1-[(3S,3aS,6aR)-3-[(7R)-7-methyl-4,5-dioxo-3-propylnonanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-methyl-1-oxobutan-2-yl]-4-oxo-2-propan-2-yl-8-(2H-tetrazol-5-yl)octanamide;6-[2-[(3S,3aS,6aR)-2-[(2S)-3-methyl-2-[[(2R)-4-oxo-2-propan-2-yl-8-(2H-tetrazol-5-yl)octanoyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3-yl]-2-oxoethyl]-4,5-dioxononanoic acid

C149H230N24O26 — CID 159186136

IUPAC(2R)-N-[(2S)-1-[(3S,3aS,6aR)-3-(6-cyclopropyl-4,5-dioxo-3-propylhexanoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-methyl-1-oxobutan-2-yl]-4-oxo-2-propan-2-yl-8-(2H-tetrazol-5-yl)octanamide;(2R)-N-[(2S)-1-[(3S,3aS,6aR)-3-[(7S)-4,5-dioxo-7-phenyl-3-propyloctanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-methyl-1-oxobutan-2-yl]-4-oxo-2-propan-2-yl-8-(2H-tetrazol-5-yl)octanamide;(2R)-N-[(2S)-1-[(3S,3aS,6aR)-3-[(7R)-7-methyl-4,5-dioxo-3-propylnonanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-methyl-1-oxobutan-2-yl]-4-oxo-2-propan-2-yl-8-(2H-tetrazol-5-yl)octanamide;6-[2-[(3S,3aS,6aR)-2-[(2S)-3-methyl-2-[[(2R)-4-oxo-2-propan-2-yl-8-(2H-tetrazol-5-yl)octanoyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3-yl]-2-oxoethyl]-4,5-dioxononanoic acid
SMILESCCCC(CC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@H](CC(=O)CCCCc1nn[nH]n1)C(C)C)C(C)C)C(=O)C(=O)CC1CC1.CCCC(CC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@H](CC(=O)CCCCc1nn[nH]n1)C(C)C)C(C)C)C(=O)C(=O)CCC(=O)O.CCCC(CC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@H](CC(=O)CCCCc1nn[nH]n1)C(C)C)C(C)C)C(=O)C(=O)C[C@H](C)CC.CCCC(CC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@H](CC(=O)CCCCc1nn[nH]n1)C(C)C)C(C)C)C(=O)C(=O)C[C@H](C)c1ccccc1
InChIInChI=1S/C41H60N6O6.C37H60N6O6.C36H56N6O6.C35H54N6O8/c1-7-14-29(39(51)35(50)21-27(6)28-15-9-8-10-16-28)22-34(49)38-32-19-13-17-30(32)24-47(38)41(53)37(26(4)5)42-40(52)33(25(2)3)23-31(48)18-11-12-20-36-43-45-46-44-36;1-8-13-25(35(47)31(46)18-24(7)9-2)19-30(45)34-28-16-12-14-26(28)21-43(34)37(49)33(23(5)6)38-36(48)29(22(3)4)20-27(44)15-10-11-17-32-39-41-42-40-32;1-6-10-24(34(46)30(45)17-23-15-16-23)18-29(44)33-27-13-9-11-25(27)20-42(33)36(48)32(22(4)5)37-35(47)28(21(2)3)19-26(43)12-7-8-14-31-38-40-41-39-31;1-6-10-22(33(47)27(43)15-16-30(45)46)17-28(44)32-25-13-9-11-23(25)19-41(32)35(49)31(21(4)5)36-34(48)26(20(2)3)18-24(42)12-7-8-14-29-37-39-40-38-29/h8-10,15-16,25-27,29-30,32-33,37-38H,7,11-14,17-24H2,1-6H3,(H,42,52)(H,43,44,45,46);22-26,28-29,33-34H,8-21H2,1-7H3,(H,38,48)(H,39,40,41,42);21-25,27-28,32-33H,6-20H2,1-5H3,(H,37,47)(H,38,39,40,41);20-23,25-26,31-32H,6-19H2,1-5H3,(H,36,48)(H,45,46)(H,37,38,39,40)/t27-,29?,30-,32-,33+,37-,38-;24-,25?,26+,28+,29-,33+,34+;24?,25-,27-,28+,32-,33-;22?,23-,25-,26+,31-,32-/m0100/s1
InChIKeyKNMXSBCNHOPOIG-HMHAJSEVSA-N
MW2773.62 g/mol
LogP18.00
Rot. Bonds87

About (2R)-N-[(2S)-1-[(3S,3aS,6aR)-3-(6-cyclopropyl-4,5-dioxo-3-propylhexanoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-methyl-1-oxobutan-2-yl]-4-oxo-2-propan-2-yl-8-(2H-tetrazol-5-yl)octanamide;(2R)-N-[(2S)-1-[(3S,3aS,6aR)-3-[(7S)-4,5-dioxo-7-phenyl-3-propyloctanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-methyl-1-oxobutan-2-yl]-4-oxo-2-propan-2-yl-8-(2H-tetrazol-5-yl)octanamide;(2R)-N-[(2S)-1-[(3S,3aS,6aR)-3-[(7R)-7-methyl-4,5-dioxo-3-propylnonanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-methyl-1-oxobutan-2-yl]-4-oxo-2-propan-2-yl-8-(2H-tetrazol-5-yl)octanamide;6-[2-[(3S,3aS,6aR)-2-[(2S)-3-methyl-2-[[(2R)-4-oxo-2-propan-2-yl-8-(2H-tetrazol-5-yl)octanoyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3-yl]-2-oxoethyl]-4,5-dioxononanoic acid

(2R)-N-[(2S)-1-[(3S,3aS,6aR)-3-(6-cyclopropyl-4,5-dioxo-3-propylhexanoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-methyl-1-oxobutan-2-yl]-4-oxo-2-propan-2-yl-8-(2H-tetrazol-5-yl)octanamide;(2R)-N-[(2S)-1-[(3S,3aS,6aR)-3-[(7S)-4,5-dioxo-7-phenyl-3-propyloctanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-methyl-1-oxobutan-2-yl]-4-oxo-2-propan-2-yl-8-(2H-tetrazol-5-yl)octanamide;(2R)-N-[(2S)-1-[(3S,3aS,6aR)-3-[(7R)-7-methyl-4,5-dioxo-3-propylnonanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-methyl-1-oxobutan-2-yl]-4-oxo-2-propan-2-yl-8-(2H-tetrazol-5-yl)octanamide;6-[2-[(3S,3aS,6aR)-2-[(2S)-3-methyl-2-[[(2R)-4-oxo-2-propan-2-yl-8-(2H-tetrazol-5-yl)octanoyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3-yl]-2-oxoethyl]-4,5-dioxononanoic acid (PubChem CID 159186136) has the molecular formula C149H230N24O26 and a molecular weight of 2773.62 g/mol. Its IUPAC name is (2R)-N-[(2S)-1-[(3S,3aS,6aR)-3-(6-cyclopropyl-4,5-dioxo-3-propylhexanoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-methyl-1-oxobutan-2-yl]-4-oxo-2-propan-2-yl-8-(2H-tetrazol-5-yl)octanamide;(2R)-N-[(2S)-1-[(3S,3aS,6aR)-3-[(7S)-4,5-dioxo-7-phenyl-3-propyloctanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-methyl-1-oxobutan-2-yl]-4-oxo-2-propan-2-yl-8-(2H-tetrazol-5-yl)octanamide;(2R)-N-[(2S)-1-[(3S,3aS,6aR)-3-[(7R)-7-methyl-4,5-dioxo-3-propylnonanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-methyl-1-oxobutan-2-yl]-4-oxo-2-propan-2-yl-8-(2H-tetrazol-5-yl)octanamide;6-[2-[(3S,3aS,6aR)-2-[(2S)-3-methyl-2-[[(2R)-4-oxo-2-propan-2-yl-8-(2H-tetrazol-5-yl)octanoyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3-yl]-2-oxoethyl]-4,5-dioxononanoic acid.

Molecular Properties

Compound Name(2R)-N-[(2S)-1-[(3S,3aS,6aR)-3-(6-cyclopropyl-4,5-dioxo-3-propylhexanoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-methyl-1-oxobutan-2-yl]-4-oxo-2-propan-2-yl-8-(2H-tetrazol-5-yl)octanamide;(2R)-N-[(2S)-1-[(3S,3aS,6aR)-3-[(7S)-4,5-dioxo-7-phenyl-3-propyloctanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-methyl-1-oxobutan-2-yl]-4-oxo-2-propan-2-yl-8-(2H-tetrazol-5-yl)octanamide;(2R)-N-[(2S)-1-[(3S,3aS,6aR)-3-[(7R)-7-methyl-4,5-dioxo-3-propylnonanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-methyl-1-oxobutan-2-yl]-4-oxo-2-propan-2-yl-8-(2H-tetrazol-5-yl)octanamide;6-[2-[(3S,3aS,6aR)-2-[(2S)-3-methyl-2-[[(2R)-4-oxo-2-propan-2-yl-8-(2H-tetrazol-5-yl)octanoyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3-yl]-2-oxoethyl]-4,5-dioxononanoic acid
PubChem CID159186136
Molecular FormulaC149H230N24O26
Molecular Weight2773.62 g/mol
Exact Mass2771.74
IUPAC Name(2R)-N-[(2S)-1-[(3S,3aS,6aR)-3-(6-cyclopropyl-4,5-dioxo-3-propylhexanoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-methyl-1-oxobutan-2-yl]-4-oxo-2-propan-2-yl-8-(2H-tetrazol-5-yl)octanamide;(2R)-N-[(2S)-1-[(3S,3aS,6aR)-3-[(7S)-4,5-dioxo-7-phenyl-3-propyloctanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-methyl-1-oxobutan-2-yl]-4-oxo-2-propan-2-yl-8-(2H-tetrazol-5-yl)octanamide;(2R)-N-[(2S)-1-[(3S,3aS,6aR)-3-[(7R)-7-methyl-4,5-dioxo-3-propylnonanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-methyl-1-oxobutan-2-yl]-4-oxo-2-propan-2-yl-8-(2H-tetrazol-5-yl)octanamide;6-[2-[(3S,3aS,6aR)-2-[(2S)-3-methyl-2-[[(2R)-4-oxo-2-propan-2-yl-8-(2H-tetrazol-5-yl)octanoyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3-yl]-2-oxoethyl]-4,5-dioxononanoic acid
SMILESCCCC(CC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@H](CC(=O)CCCCc1nn[nH]n1)C(C)C)C(C)C)C(=O)C(=O)CC1CC1.CCCC(CC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@H](CC(=O)CCCCc1nn[nH]n1)C(C)C)C(C)C)C(=O)C(=O)CCC(=O)O.CCCC(CC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@H](CC(=O)CCCCc1nn[nH]n1)C(C)C)C(C)C)C(=O)C(=O)C[C@H](C)CC.CCCC(CC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@H](CC(=O)CCCCc1nn[nH]n1)C(C)C)C(C)C)C(=O)C(=O)C[C@H](C)c1ccccc1
InChIInChI=1S/C41H60N6O6.C37H60N6O6.C36H56N6O6.C35H54N6O8/c1-7-14-29(39(51)35(50)21-27(6)28-15-9-8-10-16-28)22-34(49)38-32-19-13-17-30(32)24-47(38)41(53)37(26(4)5)42-40(52)33(25(2)3)23-31(48)18-11-12-20-36-43-45-46-44-36;1-8-13-25(35(47)31(46)18-24(7)9-2)19-30(45)34-28-16-12-14-26(28)21-43(34)37(49)33(23(5)6)38-36(48)29(22(3)4)20-27(44)15-10-11-17-32-39-41-42-40-32;1-6-10-24(34(46)30(45)17-23-15-16-23)18-29(44)33-27-13-9-11-25(27)20-42(33)36(48)32(22(4)5)37-35(47)28(21(2)3)19-26(43)12-7-8-14-31-38-40-41-39-31;1-6-10-22(33(47)27(43)15-16-30(45)46)17-28(44)32-25-13-9-11-23(25)19-41(32)35(49)31(21(4)5)36-34(48)26(20(2)3)18-24(42)12-7-8-14-29-37-39-40-38-29/h8-10,15-16,25-27,29-30,32-33,37-38H,7,11-14,17-24H2,1-6H3,(H,42,52)(H,43,44,45,46);22-26,28-29,33-34H,8-21H2,1-7H3,(H,38,48)(H,39,40,41,42);21-25,27-28,32-33H,6-20H2,1-5H3,(H,37,47)(H,38,39,40,41);20-23,25-26,31-32H,6-19H2,1-5H3,(H,36,48)(H,45,46)(H,37,38,39,40)/t27-,29?,30-,32-,33+,37-,38-;24-,25?,26+,28+,29-,33+,34+;24?,25-,27-,28+,32-,33-;22?,23-,25-,26+,31-,32-/m0100/s1
InChIKeyKNMXSBCNHOPOIG-HMHAJSEVSA-N
XLogP18.00
TPSA725.90 Ų
H-Bond Donors9
H-Bond Acceptors37
Rotatable Bonds87
Heavy Atoms199
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002773.62
LogP ≤ 518.00
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1037

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze (2R)-N-[(2S)-1-[(3S,3aS,6aR)-3-(6-cyclopropyl-4,5-dioxo-3-propylhexanoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-methyl-1-oxobutan-2-yl]-4-oxo-2-propan-2-yl-8-(2H-tetrazol-5-yl)octanamide;(2R)-N-[(2S)-1-[(3S,3aS,6aR)-3-[(7S)-4,5-dioxo-7-phenyl-3-propyloctanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-methyl-1-oxobutan-2-yl]-4-oxo-2-propan-2-yl-8-(2H-tetrazol-5-yl)octanamide;(2R)-N-[(2S)-1-[(3S,3aS,6aR)-3-[(7R)-7-methyl-4,5-dioxo-3-propylnonanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-methyl-1-oxobutan-2-yl]-4-oxo-2-propan-2-yl-8-(2H-tetrazol-5-yl)octanamide;6-[2-[(3S,3aS,6aR)-2-[(2S)-3-methyl-2-[[(2R)-4-oxo-2-propan-2-yl-8-(2H-tetrazol-5-yl)octanoyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3-yl]-2-oxoethyl]-4,5-dioxononanoic acid with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2S)-1-[(3S,3aS,6aR)-3-(6-cyclopropyl-4,5-dioxo-3-propylhexanoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-methyl-1-oxobutan-2-yl]-4-oxo-2-propan-2-yl-8-(2H-tetrazol-5-yl)octanamide;(2R)-N-[(2S)-1-[(3S,3aS,6aR)-3-[(7S)-4,5-dioxo-7-phenyl-3-propyloctanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-methyl-1-oxobutan-2-yl]-4-oxo-2-propan-2-yl-8-(2H-tetrazol-5-yl)octanamide;(2R)-N-[(2S)-1-[(3S,3aS,6aR)-3-[(7R)-7-methyl-4,5-dioxo-3-propylnonanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-methyl-1-oxobutan-2-yl]-4-oxo-2-propan-2-yl-8-(2H-tetrazol-5-yl)octanamide;6-[2-[(3S,3aS,6aR)-2-[(2S)-3-methyl-2-[[(2R)-4-oxo-2-propan-2-yl-8-(2H-tetrazol-5-yl)octanoyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3-yl]-2-oxoethyl]-4,5-dioxononanoic acid?
The IUPAC name of (2R)-N-[(2S)-1-[(3S,3aS,6aR)-3-(6-cyclopropyl-4,5-dioxo-3-propylhexanoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-methyl-1-oxobutan-2-yl]-4-oxo-2-propan-2-yl-8-(2H-tetrazol-5-yl)octanamide;(2R)-N-[(2S)-1-[(3S,3aS,6aR)-3-[(7S)-4,5-dioxo-7-phenyl-3-propyloctanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-methyl-1-oxobutan-2-yl]-4-oxo-2-propan-2-yl-8-(2H-tetrazol-5-yl)octanamide;(2R)-N-[(2S)-1-[(3S,3aS,6aR)-3-[(7R)-7-methyl-4,5-dioxo-3-propylnonanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-methyl-1-oxobutan-2-yl]-4-oxo-2-propan-2-yl-8-(2H-tetrazol-5-yl)octanamide;6-[2-[(3S,3aS,6aR)-2-[(2S)-3-methyl-2-[[(2R)-4-oxo-2-propan-2-yl-8-(2H-tetrazol-5-yl)octanoyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3-yl]-2-oxoethyl]-4,5-dioxononanoic acid (CID 159186136) is (2R)-N-[(2S)-1-[(3S,3aS,6aR)-3-(6-cyclopropyl-4,5-dioxo-3-propylhexanoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-methyl-1-oxobutan-2-yl]-4-oxo-2-propan-2-yl-8-(2H-tetrazol-5-yl)octanamide;(2R)-N-[(2S)-1-[(3S,3aS,6aR)-3-[(7S)-4,5-dioxo-7-phenyl-3-propyloctanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-methyl-1-oxobutan-2-yl]-4-oxo-2-propan-2-yl-8-(2H-tetrazol-5-yl)octanamide;(2R)-N-[(2S)-1-[(3S,3aS,6aR)-3-[(7R)-7-methyl-4,5-dioxo-3-propylnonanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-methyl-1-oxobutan-2-yl]-4-oxo-2-propan-2-yl-8-(2H-tetrazol-5-yl)octanamide;6-[2-[(3S,3aS,6aR)-2-[(2S)-3-methyl-2-[[(2R)-4-oxo-2-propan-2-yl-8-(2H-tetrazol-5-yl)octanoyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3-yl]-2-oxoethyl]-4,5-dioxononanoic acid.
What is the SMILES notation for (2R)-N-[(2S)-1-[(3S,3aS,6aR)-3-(6-cyclopropyl-4,5-dioxo-3-propylhexanoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-methyl-1-oxobutan-2-yl]-4-oxo-2-propan-2-yl-8-(2H-tetrazol-5-yl)octanamide;(2R)-N-[(2S)-1-[(3S,3aS,6aR)-3-[(7S)-4,5-dioxo-7-phenyl-3-propyloctanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-methyl-1-oxobutan-2-yl]-4-oxo-2-propan-2-yl-8-(2H-tetrazol-5-yl)octanamide;(2R)-N-[(2S)-1-[(3S,3aS,6aR)-3-[(7R)-7-methyl-4,5-dioxo-3-propylnonanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-methyl-1-oxobutan-2-yl]-4-oxo-2-propan-2-yl-8-(2H-tetrazol-5-yl)octanamide;6-[2-[(3S,3aS,6aR)-2-[(2S)-3-methyl-2-[[(2R)-4-oxo-2-propan-2-yl-8-(2H-tetrazol-5-yl)octanoyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3-yl]-2-oxoethyl]-4,5-dioxononanoic acid?
The canonical SMILES for (2R)-N-[(2S)-1-[(3S,3aS,6aR)-3-(6-cyclopropyl-4,5-dioxo-3-propylhexanoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-methyl-1-oxobutan-2-yl]-4-oxo-2-propan-2-yl-8-(2H-tetrazol-5-yl)octanamide;(2R)-N-[(2S)-1-[(3S,3aS,6aR)-3-[(7S)-4,5-dioxo-7-phenyl-3-propyloctanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-methyl-1-oxobutan-2-yl]-4-oxo-2-propan-2-yl-8-(2H-tetrazol-5-yl)octanamide;(2R)-N-[(2S)-1-[(3S,3aS,6aR)-3-[(7R)-7-methyl-4,5-dioxo-3-propylnonanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-methyl-1-oxobutan-2-yl]-4-oxo-2-propan-2-yl-8-(2H-tetrazol-5-yl)octanamide;6-[2-[(3S,3aS,6aR)-2-[(2S)-3-methyl-2-[[(2R)-4-oxo-2-propan-2-yl-8-(2H-tetrazol-5-yl)octanoyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3-yl]-2-oxoethyl]-4,5-dioxononanoic acid is CCCC(CC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@H](CC(=O)CCCCc1nn[nH]n1)C(C)C)C(C)C)C(=O)C(=O)CC1CC1.CCCC(CC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@H](CC(=O)CCCCc1nn[nH]n1)C(C)C)C(C)C)C(=O)C(=O)CCC(=O)O.CCCC(CC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@H](CC(=O)CCCCc1nn[nH]n1)C(C)C)C(C)C)C(=O)C(=O)C[C@H](C)CC.CCCC(CC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@H](CC(=O)CCCCc1nn[nH]n1)C(C)C)C(C)C)C(=O)C(=O)C[C@H](C)c1ccccc1.
What is the InChIKey of (2R)-N-[(2S)-1-[(3S,3aS,6aR)-3-(6-cyclopropyl-4,5-dioxo-3-propylhexanoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-methyl-1-oxobutan-2-yl]-4-oxo-2-propan-2-yl-8-(2H-tetrazol-5-yl)octanamide;(2R)-N-[(2S)-1-[(3S,3aS,6aR)-3-[(7S)-4,5-dioxo-7-phenyl-3-propyloctanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-methyl-1-oxobutan-2-yl]-4-oxo-2-propan-2-yl-8-(2H-tetrazol-5-yl)octanamide;(2R)-N-[(2S)-1-[(3S,3aS,6aR)-3-[(7R)-7-methyl-4,5-dioxo-3-propylnonanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-methyl-1-oxobutan-2-yl]-4-oxo-2-propan-2-yl-8-(2H-tetrazol-5-yl)octanamide;6-[2-[(3S,3aS,6aR)-2-[(2S)-3-methyl-2-[[(2R)-4-oxo-2-propan-2-yl-8-(2H-tetrazol-5-yl)octanoyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3-yl]-2-oxoethyl]-4,5-dioxononanoic acid?
The InChIKey is KNMXSBCNHOPOIG-HMHAJSEVSA-N. The full InChI is InChI=1S/C41H60N6O6.C37H60N6O6.C36H56N6O6.C35H54N6O8/c1-7-14-29(39(51)35(50)21-27(6)28-15-9-8-10-16-28)22-34(49)38-32-19-13-17-30(32)24-47(38)41(53)37(26(4)5)42-40(52)33(25(2)3)23-31(48)18-11-12-20-36-43-45-46-44-36;1-8-13-25(35(47)31(46)18-24(7)9-2)19-30(45)34-28-16-12-14-26(28)21-43(34)37(49)33(23(5)6)38-36(48)29(22(3)4)20-27(44)15-10-11-17-32-39-41-42-40-32;1-6-10-24(34(46)30(45)17-23-15-16-23)18-29(44)33-27-13-9-11-25(27)20-42(33)36(48)32(22(4)5)37-35(47)28(21(2)3)19-26(43)12-7-8-14-31-38-40-41-39-31;1-6-10-22(33(47)27(43)15-16-30(45)46)17-28(44)32-25-13-9-11-23(25)19-41(32)35(49)31(21(4)5)36-34(48)26(20(2)3)18-24(42)12-7-8-14-29-37-39-40-38-29/h8-10,15-16,25-27,29-30,32-33,37-38H,7,11-14,17-24H2,1-6H3,(H,42,52)(H,43,44,45,46);22-26,28-29,33-34H,8-21H2,1-7H3,(H,38,48)(H,39,40,41,42);21-25,27-28,32-33H,6-20H2,1-5H3,(H,37,47)(H,38,39,40,41);20-23,25-26,31-32H,6-19H2,1-5H3,(H,36,48)(H,45,46)(H,37,38,39,40)/t27-,29?,30-,32-,33+,37-,38-;24-,25?,26+,28+,29-,33+,34+;24?,25-,27-,28+,32-,33-;22?,23-,25-,26+,31-,32-/m0100/s1.
What are the key properties of (2R)-N-[(2S)-1-[(3S,3aS,6aR)-3-(6-cyclopropyl-4,5-dioxo-3-propylhexanoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-methyl-1-oxobutan-2-yl]-4-oxo-2-propan-2-yl-8-(2H-tetrazol-5-yl)octanamide;(2R)-N-[(2S)-1-[(3S,3aS,6aR)-3-[(7S)-4,5-dioxo-7-phenyl-3-propyloctanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-methyl-1-oxobutan-2-yl]-4-oxo-2-propan-2-yl-8-(2H-tetrazol-5-yl)octanamide;(2R)-N-[(2S)-1-[(3S,3aS,6aR)-3-[(7R)-7-methyl-4,5-dioxo-3-propylnonanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-methyl-1-oxobutan-2-yl]-4-oxo-2-propan-2-yl-8-(2H-tetrazol-5-yl)octanamide;6-[2-[(3S,3aS,6aR)-2-[(2S)-3-methyl-2-[[(2R)-4-oxo-2-propan-2-yl-8-(2H-tetrazol-5-yl)octanoyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3-yl]-2-oxoethyl]-4,5-dioxononanoic acid?
(2R)-N-[(2S)-1-[(3S,3aS,6aR)-3-(6-cyclopropyl-4,5-dioxo-3-propylhexanoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-methyl-1-oxobutan-2-yl]-4-oxo-2-propan-2-yl-8-(2H-tetrazol-5-yl)octanamide;(2R)-N-[(2S)-1-[(3S,3aS,6aR)-3-[(7S)-4,5-dioxo-7-phenyl-3-propyloctanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-methyl-1-oxobutan-2-yl]-4-oxo-2-propan-2-yl-8-(2H-tetrazol-5-yl)octanamide;(2R)-N-[(2S)-1-[(3S,3aS,6aR)-3-[(7R)-7-methyl-4,5-dioxo-3-propylnonanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-methyl-1-oxobutan-2-yl]-4-oxo-2-propan-2-yl-8-(2H-tetrazol-5-yl)octanamide;6-[2-[(3S,3aS,6aR)-2-[(2S)-3-methyl-2-[[(2R)-4-oxo-2-propan-2-yl-8-(2H-tetrazol-5-yl)octanoyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3-yl]-2-oxoethyl]-4,5-dioxononanoic acid has a molecular weight of 2773.62 g/mol, XLogP of 18.00, 87 rotatable bonds, 9 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(2S)-1-[(3S,3aS,6aR)-3-(6-cyclopropyl-4,5-dioxo-3-propylhexanoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-methyl-1-oxobutan-2-yl]-4-oxo-2-propan-2-yl-8-(2H-tetrazol-5-yl)octanamide;(2R)-N-[(2S)-1-[(3S,3aS,6aR)-3-[(7S)-4,5-dioxo-7-phenyl-3-propyloctanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-methyl-1-oxobutan-2-yl]-4-oxo-2-propan-2-yl-8-(2H-tetrazol-5-yl)octanamide;(2R)-N-[(2S)-1-[(3S,3aS,6aR)-3-[(7R)-7-methyl-4,5-dioxo-3-propylnonanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-methyl-1-oxobutan-2-yl]-4-oxo-2-propan-2-yl-8-(2H-tetrazol-5-yl)octanamide;6-[2-[(3S,3aS,6aR)-2-[(2S)-3-methyl-2-[[(2R)-4-oxo-2-propan-2-yl-8-(2H-tetrazol-5-yl)octanoyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3-yl]-2-oxoethyl]-4,5-dioxononanoic acid is sourced from PubChem (CID 159186136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).