(5R)-5-[[(4S)-4-amino-4-carboxybutanoyl]amino]-6-[2-[[(1S,3S,5S,6S,7R,9R,10S,13R)-9-(1,3-dioxo-2-phenyl-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazin-6-yl)-3,5-dihydroxy-6,10,13-trimethyl-4-oxo-7-tricyclo[4.4.3.01,5]tridecanyl]oxy]-2-oxoethyl]sulfanyl-4-oxohexanoic acid;(5R)-5-[[(4S)-4-amino-4-carboxybutanoyl]amino]-4-oxo-6-sulfanylhexanoic acid;bis[bis[bis(phosphanyl)phosphanyl]phosphanyl]-[bis(phosphanyl)phosphanyl-[diphosphanyl(phosphanyl)phosphanyl]phosphanyl]phosphane;[(1S,3S,5S,6S,7R,9R,10S,13R)-9-(1,3-dioxo-2-phenyl-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazin-6-yl)-3,5-dihydroxy-6,10,13-trimethyl-4-oxo-7-tricyclo[4.4.3.01,5]tridecanyl] 2-iodoacetate;methane

C83H136IN10O26P23S2 — CID 165089024

IUPAC(5R)-5-[[(4S)-4-amino-4-carboxybutanoyl]amino]-6-[2-[[(1S,3S,5S,6S,7R,9R,10S,13R)-9-(1,3-dioxo-2-phenyl-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazin-6-yl)-3,5-dihydroxy-6,10,13-trimethyl-4-oxo-7-tricyclo[4.4.3.01,5]tridecanyl]oxy]-2-oxoethyl]sulfanyl-4-oxohexanoic acid;(5R)-5-[[(4S)-4-amino-4-carboxybutanoyl]amino]-4-oxo-6-sulfanylhexanoic acid;bis[bis[bis(phosphanyl)phosphanyl]phosphanyl]-[bis(phosphanyl)phosphanyl-[diphosphanyl(phosphanyl)phosphanyl]phosphanyl]phosphane;[(1S,3S,5S,6S,7R,9R,10S,13R)-9-(1,3-dioxo-2-phenyl-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazin-6-yl)-3,5-dihydroxy-6,10,13-trimethyl-4-oxo-7-tricyclo[4.4.3.01,5]tridecanyl] 2-iodoacetate;methane
SMILESC.C[C@@H]1CC[C@@]23C[C@H](O)C(=O)[C@@]2(O)[C@]1(C)[C@H](OC(=O)CI)C[C@@H](C1=CCn2c(=O)n(-c4ccccc4)c(=O)n2C1)[C@@H]3C.C[C@@H]1CC[C@@]23C[C@H](O)C(=O)[C@@]2(O)[C@]1(C)[C@H](OC(=O)CSC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)CCC(=O)O)C[C@@H](C1=CCn2c(=O)n(-c4ccccc4)c(=O)n2C1)[C@@H]3C.N[C@@H](CCC(=O)N[C@@H](CS)C(=O)CCC(=O)O)C(=O)O.PPP(P)P(P(P)P)P(P(P(P)P)P(P)P)P(P(P)P)P(P)P
InChIInChI=1S/C41H53N5O13S.C30H36IN3O7.C11H18N2O6S.CH4.H25P23/c1-22-13-15-40-18-30(48)35(53)41(40,58)39(22,3)31(59-34(52)21-60-20-28(29(47)10-12-33(50)51)43-32(49)11-9-27(42)36(54)55)17-26(23(40)2)24-14-16-44-37(56)46(38(57)45(44)19-24)25-7-5-4-6-8-25;1-17-9-11-29-14-22(35)25(37)30(29,40)28(17,3)23(41-24(36)15-31)13-21(18(29)2)19-10-12-32-26(38)34(27(39)33(32)16-19)20-7-5-4-6-8-20;12-6(11(18)19)1-3-9(15)13-7(5-20)8(14)2-4-10(16)17;;1-13-19(12)22(18(10)11)23(20(14(2)3)15(4)5)21(16(6)7)17(8)9/h4-8,14,22-23,26-28,30-31,48,58H,9-13,15-21,42H2,1-3H3,(H,43,49)(H,50,51)(H,54,55);4-8,10,17-18,21-23,35,40H,9,11-16H2,1-3H3;6-7,20H,1-5,12H2,(H,13,15)(H,16,17)(H,18,19);1H4;13H,1-12H2/t22-,23+,26-,27+,28+,30+,31-,39+,40+,41-;17-,18+,21-,22+,23-,28+,29+,30-;6-,7-;;/m110../s1
InChIKeyWJRYLBPTJAXXGH-MRINBOOGSA-N
MW2593.48 g/mol
LogP15.65
Rot. Bonds40

About (5R)-5-[[(4S)-4-amino-4-carboxybutanoyl]amino]-6-[2-[[(1S,3S,5S,6S,7R,9R,10S,13R)-9-(1,3-dioxo-2-phenyl-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazin-6-yl)-3,5-dihydroxy-6,10,13-trimethyl-4-oxo-7-tricyclo[4.4.3.01,5]tridecanyl]oxy]-2-oxoethyl]sulfanyl-4-oxohexanoic acid;(5R)-5-[[(4S)-4-amino-4-carboxybutanoyl]amino]-4-oxo-6-sulfanylhexanoic acid;bis[bis[bis(phosphanyl)phosphanyl]phosphanyl]-[bis(phosphanyl)phosphanyl-[diphosphanyl(phosphanyl)phosphanyl]phosphanyl]phosphane;[(1S,3S,5S,6S,7R,9R,10S,13R)-9-(1,3-dioxo-2-phenyl-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazin-6-yl)-3,5-dihydroxy-6,10,13-trimethyl-4-oxo-7-tricyclo[4.4.3.01,5]tridecanyl] 2-iodoacetate;methane

(5R)-5-[[(4S)-4-amino-4-carboxybutanoyl]amino]-6-[2-[[(1S,3S,5S,6S,7R,9R,10S,13R)-9-(1,3-dioxo-2-phenyl-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazin-6-yl)-3,5-dihydroxy-6,10,13-trimethyl-4-oxo-7-tricyclo[4.4.3.01,5]tridecanyl]oxy]-2-oxoethyl]sulfanyl-4-oxohexanoic acid;(5R)-5-[[(4S)-4-amino-4-carboxybutanoyl]amino]-4-oxo-6-sulfanylhexanoic acid;bis[bis[bis(phosphanyl)phosphanyl]phosphanyl]-[bis(phosphanyl)phosphanyl-[diphosphanyl(phosphanyl)phosphanyl]phosphanyl]phosphane;[(1S,3S,5S,6S,7R,9R,10S,13R)-9-(1,3-dioxo-2-phenyl-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazin-6-yl)-3,5-dihydroxy-6,10,13-trimethyl-4-oxo-7-tricyclo[4.4.3.01,5]tridecanyl] 2-iodoacetate;methane (PubChem CID 165089024) has the molecular formula C83H136IN10O26P23S2 and a molecular weight of 2593.48 g/mol. Its IUPAC name is (5R)-5-[[(4S)-4-amino-4-carboxybutanoyl]amino]-6-[2-[[(1S,3S,5S,6S,7R,9R,10S,13R)-9-(1,3-dioxo-2-phenyl-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazin-6-yl)-3,5-dihydroxy-6,10,13-trimethyl-4-oxo-7-tricyclo[4.4.3.01,5]tridecanyl]oxy]-2-oxoethyl]sulfanyl-4-oxohexanoic acid;(5R)-5-[[(4S)-4-amino-4-carboxybutanoyl]amino]-4-oxo-6-sulfanylhexanoic acid;bis[bis[bis(phosphanyl)phosphanyl]phosphanyl]-[bis(phosphanyl)phosphanyl-[diphosphanyl(phosphanyl)phosphanyl]phosphanyl]phosphane;[(1S,3S,5S,6S,7R,9R,10S,13R)-9-(1,3-dioxo-2-phenyl-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazin-6-yl)-3,5-dihydroxy-6,10,13-trimethyl-4-oxo-7-tricyclo[4.4.3.01,5]tridecanyl] 2-iodoacetate;methane.

Molecular Properties

Compound Name(5R)-5-[[(4S)-4-amino-4-carboxybutanoyl]amino]-6-[2-[[(1S,3S,5S,6S,7R,9R,10S,13R)-9-(1,3-dioxo-2-phenyl-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazin-6-yl)-3,5-dihydroxy-6,10,13-trimethyl-4-oxo-7-tricyclo[4.4.3.01,5]tridecanyl]oxy]-2-oxoethyl]sulfanyl-4-oxohexanoic acid;(5R)-5-[[(4S)-4-amino-4-carboxybutanoyl]amino]-4-oxo-6-sulfanylhexanoic acid;bis[bis[bis(phosphanyl)phosphanyl]phosphanyl]-[bis(phosphanyl)phosphanyl-[diphosphanyl(phosphanyl)phosphanyl]phosphanyl]phosphane;[(1S,3S,5S,6S,7R,9R,10S,13R)-9-(1,3-dioxo-2-phenyl-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazin-6-yl)-3,5-dihydroxy-6,10,13-trimethyl-4-oxo-7-tricyclo[4.4.3.01,5]tridecanyl] 2-iodoacetate;methane
PubChem CID165089024
Molecular FormulaC83H136IN10O26P23S2
Molecular Weight2593.48 g/mol
Exact Mass2592.21
IUPAC Name(5R)-5-[[(4S)-4-amino-4-carboxybutanoyl]amino]-6-[2-[[(1S,3S,5S,6S,7R,9R,10S,13R)-9-(1,3-dioxo-2-phenyl-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazin-6-yl)-3,5-dihydroxy-6,10,13-trimethyl-4-oxo-7-tricyclo[4.4.3.01,5]tridecanyl]oxy]-2-oxoethyl]sulfanyl-4-oxohexanoic acid;(5R)-5-[[(4S)-4-amino-4-carboxybutanoyl]amino]-4-oxo-6-sulfanylhexanoic acid;bis[bis[bis(phosphanyl)phosphanyl]phosphanyl]-[bis(phosphanyl)phosphanyl-[diphosphanyl(phosphanyl)phosphanyl]phosphanyl]phosphane;[(1S,3S,5S,6S,7R,9R,10S,13R)-9-(1,3-dioxo-2-phenyl-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazin-6-yl)-3,5-dihydroxy-6,10,13-trimethyl-4-oxo-7-tricyclo[4.4.3.01,5]tridecanyl] 2-iodoacetate;methane
SMILESC.C[C@@H]1CC[C@@]23C[C@H](O)C(=O)[C@@]2(O)[C@]1(C)[C@H](OC(=O)CI)C[C@@H](C1=CCn2c(=O)n(-c4ccccc4)c(=O)n2C1)[C@@H]3C.C[C@@H]1CC[C@@]23C[C@H](O)C(=O)[C@@]2(O)[C@]1(C)[C@H](OC(=O)CSC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)CCC(=O)O)C[C@@H](C1=CCn2c(=O)n(-c4ccccc4)c(=O)n2C1)[C@@H]3C.N[C@@H](CCC(=O)N[C@@H](CS)C(=O)CCC(=O)O)C(=O)O.PPP(P)P(P(P)P)P(P(P(P)P)P(P)P)P(P(P)P)P(P)P
InChIInChI=1S/C41H53N5O13S.C30H36IN3O7.C11H18N2O6S.CH4.H25P23/c1-22-13-15-40-18-30(48)35(53)41(40,58)39(22,3)31(59-34(52)21-60-20-28(29(47)10-12-33(50)51)43-32(49)11-9-27(42)36(54)55)17-26(23(40)2)24-14-16-44-37(56)46(38(57)45(44)19-24)25-7-5-4-6-8-25;1-17-9-11-29-14-22(35)25(37)30(29,40)28(17,3)23(41-24(36)15-31)13-21(18(29)2)19-10-12-32-26(38)34(27(39)33(32)16-19)20-7-5-4-6-8-20;12-6(11(18)19)1-3-9(15)13-7(5-20)8(14)2-4-10(16)17;;1-13-19(12)22(18(10)11)23(20(14(2)3)15(4)5)21(16(6)7)17(8)9/h4-8,14,22-23,26-28,30-31,48,58H,9-13,15-21,42H2,1-3H3,(H,43,49)(H,50,51)(H,54,55);4-8,10,17-18,21-23,35,40H,9,11-16H2,1-3H3;6-7,20H,1-5,12H2,(H,13,15)(H,16,17)(H,18,19);1H4;13H,1-12H2/t22-,23+,26-,27+,28+,30+,31-,39+,40+,41-;17-,18+,21-,22+,23-,28+,29+,30-;6-,7-;;/m110../s1
InChIKeyWJRYLBPTJAXXGH-MRINBOOGSA-N
XLogP15.65
TPSA559.10 Ų
H-Bond Donors13
H-Bond Acceptors32
Rotatable Bonds40
Heavy Atoms145
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002593.48
LogP ≤ 515.65
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (5R)-5-[[(4S)-4-amino-4-carboxybutanoyl]amino]-6-[2-[[(1S,3S,5S,6S,7R,9R,10S,13R)-9-(1,3-dioxo-2-phenyl-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazin-6-yl)-3,5-dihydroxy-6,10,13-trimethyl-4-oxo-7-tricyclo[4.4.3.01,5]tridecanyl]oxy]-2-oxoethyl]sulfanyl-4-oxohexanoic acid;(5R)-5-[[(4S)-4-amino-4-carboxybutanoyl]amino]-4-oxo-6-sulfanylhexanoic acid;bis[bis[bis(phosphanyl)phosphanyl]phosphanyl]-[bis(phosphanyl)phosphanyl-[diphosphanyl(phosphanyl)phosphanyl]phosphanyl]phosphane;[(1S,3S,5S,6S,7R,9R,10S,13R)-9-(1,3-dioxo-2-phenyl-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazin-6-yl)-3,5-dihydroxy-6,10,13-trimethyl-4-oxo-7-tricyclo[4.4.3.01,5]tridecanyl] 2-iodoacetate;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R)-5-[[(4S)-4-amino-4-carboxybutanoyl]amino]-6-[2-[[(1S,3S,5S,6S,7R,9R,10S,13R)-9-(1,3-dioxo-2-phenyl-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazin-6-yl)-3,5-dihydroxy-6,10,13-trimethyl-4-oxo-7-tricyclo[4.4.3.01,5]tridecanyl]oxy]-2-oxoethyl]sulfanyl-4-oxohexanoic acid;(5R)-5-[[(4S)-4-amino-4-carboxybutanoyl]amino]-4-oxo-6-sulfanylhexanoic acid;bis[bis[bis(phosphanyl)phosphanyl]phosphanyl]-[bis(phosphanyl)phosphanyl-[diphosphanyl(phosphanyl)phosphanyl]phosphanyl]phosphane;[(1S,3S,5S,6S,7R,9R,10S,13R)-9-(1,3-dioxo-2-phenyl-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazin-6-yl)-3,5-dihydroxy-6,10,13-trimethyl-4-oxo-7-tricyclo[4.4.3.01,5]tridecanyl] 2-iodoacetate;methane?
The IUPAC name of (5R)-5-[[(4S)-4-amino-4-carboxybutanoyl]amino]-6-[2-[[(1S,3S,5S,6S,7R,9R,10S,13R)-9-(1,3-dioxo-2-phenyl-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazin-6-yl)-3,5-dihydroxy-6,10,13-trimethyl-4-oxo-7-tricyclo[4.4.3.01,5]tridecanyl]oxy]-2-oxoethyl]sulfanyl-4-oxohexanoic acid;(5R)-5-[[(4S)-4-amino-4-carboxybutanoyl]amino]-4-oxo-6-sulfanylhexanoic acid;bis[bis[bis(phosphanyl)phosphanyl]phosphanyl]-[bis(phosphanyl)phosphanyl-[diphosphanyl(phosphanyl)phosphanyl]phosphanyl]phosphane;[(1S,3S,5S,6S,7R,9R,10S,13R)-9-(1,3-dioxo-2-phenyl-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazin-6-yl)-3,5-dihydroxy-6,10,13-trimethyl-4-oxo-7-tricyclo[4.4.3.01,5]tridecanyl] 2-iodoacetate;methane (CID 165089024) is (5R)-5-[[(4S)-4-amino-4-carboxybutanoyl]amino]-6-[2-[[(1S,3S,5S,6S,7R,9R,10S,13R)-9-(1,3-dioxo-2-phenyl-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazin-6-yl)-3,5-dihydroxy-6,10,13-trimethyl-4-oxo-7-tricyclo[4.4.3.01,5]tridecanyl]oxy]-2-oxoethyl]sulfanyl-4-oxohexanoic acid;(5R)-5-[[(4S)-4-amino-4-carboxybutanoyl]amino]-4-oxo-6-sulfanylhexanoic acid;bis[bis[bis(phosphanyl)phosphanyl]phosphanyl]-[bis(phosphanyl)phosphanyl-[diphosphanyl(phosphanyl)phosphanyl]phosphanyl]phosphane;[(1S,3S,5S,6S,7R,9R,10S,13R)-9-(1,3-dioxo-2-phenyl-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazin-6-yl)-3,5-dihydroxy-6,10,13-trimethyl-4-oxo-7-tricyclo[4.4.3.01,5]tridecanyl] 2-iodoacetate;methane.
What is the SMILES notation for (5R)-5-[[(4S)-4-amino-4-carboxybutanoyl]amino]-6-[2-[[(1S,3S,5S,6S,7R,9R,10S,13R)-9-(1,3-dioxo-2-phenyl-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazin-6-yl)-3,5-dihydroxy-6,10,13-trimethyl-4-oxo-7-tricyclo[4.4.3.01,5]tridecanyl]oxy]-2-oxoethyl]sulfanyl-4-oxohexanoic acid;(5R)-5-[[(4S)-4-amino-4-carboxybutanoyl]amino]-4-oxo-6-sulfanylhexanoic acid;bis[bis[bis(phosphanyl)phosphanyl]phosphanyl]-[bis(phosphanyl)phosphanyl-[diphosphanyl(phosphanyl)phosphanyl]phosphanyl]phosphane;[(1S,3S,5S,6S,7R,9R,10S,13R)-9-(1,3-dioxo-2-phenyl-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazin-6-yl)-3,5-dihydroxy-6,10,13-trimethyl-4-oxo-7-tricyclo[4.4.3.01,5]tridecanyl] 2-iodoacetate;methane?
The canonical SMILES for (5R)-5-[[(4S)-4-amino-4-carboxybutanoyl]amino]-6-[2-[[(1S,3S,5S,6S,7R,9R,10S,13R)-9-(1,3-dioxo-2-phenyl-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazin-6-yl)-3,5-dihydroxy-6,10,13-trimethyl-4-oxo-7-tricyclo[4.4.3.01,5]tridecanyl]oxy]-2-oxoethyl]sulfanyl-4-oxohexanoic acid;(5R)-5-[[(4S)-4-amino-4-carboxybutanoyl]amino]-4-oxo-6-sulfanylhexanoic acid;bis[bis[bis(phosphanyl)phosphanyl]phosphanyl]-[bis(phosphanyl)phosphanyl-[diphosphanyl(phosphanyl)phosphanyl]phosphanyl]phosphane;[(1S,3S,5S,6S,7R,9R,10S,13R)-9-(1,3-dioxo-2-phenyl-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazin-6-yl)-3,5-dihydroxy-6,10,13-trimethyl-4-oxo-7-tricyclo[4.4.3.01,5]tridecanyl] 2-iodoacetate;methane is C.C[C@@H]1CC[C@@]23C[C@H](O)C(=O)[C@@]2(O)[C@]1(C)[C@H](OC(=O)CI)C[C@@H](C1=CCn2c(=O)n(-c4ccccc4)c(=O)n2C1)[C@@H]3C.C[C@@H]1CC[C@@]23C[C@H](O)C(=O)[C@@]2(O)[C@]1(C)[C@H](OC(=O)CSC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)CCC(=O)O)C[C@@H](C1=CCn2c(=O)n(-c4ccccc4)c(=O)n2C1)[C@@H]3C.N[C@@H](CCC(=O)N[C@@H](CS)C(=O)CCC(=O)O)C(=O)O.PPP(P)P(P(P)P)P(P(P(P)P)P(P)P)P(P(P)P)P(P)P.
What is the InChIKey of (5R)-5-[[(4S)-4-amino-4-carboxybutanoyl]amino]-6-[2-[[(1S,3S,5S,6S,7R,9R,10S,13R)-9-(1,3-dioxo-2-phenyl-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazin-6-yl)-3,5-dihydroxy-6,10,13-trimethyl-4-oxo-7-tricyclo[4.4.3.01,5]tridecanyl]oxy]-2-oxoethyl]sulfanyl-4-oxohexanoic acid;(5R)-5-[[(4S)-4-amino-4-carboxybutanoyl]amino]-4-oxo-6-sulfanylhexanoic acid;bis[bis[bis(phosphanyl)phosphanyl]phosphanyl]-[bis(phosphanyl)phosphanyl-[diphosphanyl(phosphanyl)phosphanyl]phosphanyl]phosphane;[(1S,3S,5S,6S,7R,9R,10S,13R)-9-(1,3-dioxo-2-phenyl-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazin-6-yl)-3,5-dihydroxy-6,10,13-trimethyl-4-oxo-7-tricyclo[4.4.3.01,5]tridecanyl] 2-iodoacetate;methane?
The InChIKey is WJRYLBPTJAXXGH-MRINBOOGSA-N. The full InChI is InChI=1S/C41H53N5O13S.C30H36IN3O7.C11H18N2O6S.CH4.H25P23/c1-22-13-15-40-18-30(48)35(53)41(40,58)39(22,3)31(59-34(52)21-60-20-28(29(47)10-12-33(50)51)43-32(49)11-9-27(42)36(54)55)17-26(23(40)2)24-14-16-44-37(56)46(38(57)45(44)19-24)25-7-5-4-6-8-25;1-17-9-11-29-14-22(35)25(37)30(29,40)28(17,3)23(41-24(36)15-31)13-21(18(29)2)19-10-12-32-26(38)34(27(39)33(32)16-19)20-7-5-4-6-8-20;12-6(11(18)19)1-3-9(15)13-7(5-20)8(14)2-4-10(16)17;;1-13-19(12)22(18(10)11)23(20(14(2)3)15(4)5)21(16(6)7)17(8)9/h4-8,14,22-23,26-28,30-31,48,58H,9-13,15-21,42H2,1-3H3,(H,43,49)(H,50,51)(H,54,55);4-8,10,17-18,21-23,35,40H,9,11-16H2,1-3H3;6-7,20H,1-5,12H2,(H,13,15)(H,16,17)(H,18,19);1H4;13H,1-12H2/t22-,23+,26-,27+,28+,30+,31-,39+,40+,41-;17-,18+,21-,22+,23-,28+,29+,30-;6-,7-;;/m110../s1.
What are the key properties of (5R)-5-[[(4S)-4-amino-4-carboxybutanoyl]amino]-6-[2-[[(1S,3S,5S,6S,7R,9R,10S,13R)-9-(1,3-dioxo-2-phenyl-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazin-6-yl)-3,5-dihydroxy-6,10,13-trimethyl-4-oxo-7-tricyclo[4.4.3.01,5]tridecanyl]oxy]-2-oxoethyl]sulfanyl-4-oxohexanoic acid;(5R)-5-[[(4S)-4-amino-4-carboxybutanoyl]amino]-4-oxo-6-sulfanylhexanoic acid;bis[bis[bis(phosphanyl)phosphanyl]phosphanyl]-[bis(phosphanyl)phosphanyl-[diphosphanyl(phosphanyl)phosphanyl]phosphanyl]phosphane;[(1S,3S,5S,6S,7R,9R,10S,13R)-9-(1,3-dioxo-2-phenyl-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazin-6-yl)-3,5-dihydroxy-6,10,13-trimethyl-4-oxo-7-tricyclo[4.4.3.01,5]tridecanyl] 2-iodoacetate;methane?
(5R)-5-[[(4S)-4-amino-4-carboxybutanoyl]amino]-6-[2-[[(1S,3S,5S,6S,7R,9R,10S,13R)-9-(1,3-dioxo-2-phenyl-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazin-6-yl)-3,5-dihydroxy-6,10,13-trimethyl-4-oxo-7-tricyclo[4.4.3.01,5]tridecanyl]oxy]-2-oxoethyl]sulfanyl-4-oxohexanoic acid;(5R)-5-[[(4S)-4-amino-4-carboxybutanoyl]amino]-4-oxo-6-sulfanylhexanoic acid;bis[bis[bis(phosphanyl)phosphanyl]phosphanyl]-[bis(phosphanyl)phosphanyl-[diphosphanyl(phosphanyl)phosphanyl]phosphanyl]phosphane;[(1S,3S,5S,6S,7R,9R,10S,13R)-9-(1,3-dioxo-2-phenyl-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazin-6-yl)-3,5-dihydroxy-6,10,13-trimethyl-4-oxo-7-tricyclo[4.4.3.01,5]tridecanyl] 2-iodoacetate;methane has a molecular weight of 2593.48 g/mol, XLogP of 15.65, 40 rotatable bonds, 13 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[[(4S)-4-amino-4-carboxybutanoyl]amino]-6-[2-[[(1S,3S,5S,6S,7R,9R,10S,13R)-9-(1,3-dioxo-2-phenyl-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazin-6-yl)-3,5-dihydroxy-6,10,13-trimethyl-4-oxo-7-tricyclo[4.4.3.01,5]tridecanyl]oxy]-2-oxoethyl]sulfanyl-4-oxohexanoic acid;(5R)-5-[[(4S)-4-amino-4-carboxybutanoyl]amino]-4-oxo-6-sulfanylhexanoic acid;bis[bis[bis(phosphanyl)phosphanyl]phosphanyl]-[bis(phosphanyl)phosphanyl-[diphosphanyl(phosphanyl)phosphanyl]phosphanyl]phosphane;[(1S,3S,5S,6S,7R,9R,10S,13R)-9-(1,3-dioxo-2-phenyl-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazin-6-yl)-3,5-dihydroxy-6,10,13-trimethyl-4-oxo-7-tricyclo[4.4.3.01,5]tridecanyl] 2-iodoacetate;methane is sourced from PubChem (CID 165089024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).