(3S)-1-[(2S)-2-[[(2S)-2-[(E)-4-[2-[(1R)-1-hydroxyethyl]quinolin-7-yl]-2,2-dimethylbut-3-enoyl]oxy-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid;methane;(2-methyl-6-nitrobenzoyl) 2-methyl-6-nitrobenzoate;(2R,5S,11S,14S,18E)-2,11,17,17-tetramethyl-14-propan-2-yl-3,15-dioxa-9,12,26,29-tetrazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone

C77H94N10O20 — CID 158243196

IUPAC(3S)-1-[(2S)-2-[[(2S)-2-[(E)-4-[2-[(1R)-1-hydroxyethyl]quinolin-7-yl]-2,2-dimethylbut-3-enoyl]oxy-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid;methane;(2-methyl-6-nitrobenzoyl) 2-methyl-6-nitrobenzoate;(2R,5S,11S,14S,18E)-2,11,17,17-tetramethyl-14-propan-2-yl-3,15-dioxa-9,12,26,29-tetrazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone
SMILESC.CC(C)[C@@H]1OC(=O)C(C)(C)/C=C/c2ccc3ccc(nc3c2)[C@@H](C)OC(=O)[C@@H]2CCCN(N2)C(=O)[C@H](C)NC1=O.CC(C)[C@H](OC(=O)C(C)(C)/C=C/c1ccc2ccc([C@@H](C)O)nc2c1)C(=O)N[C@@H](C)C(=O)N1CCC[C@@H](C(=O)O)N1.Cc1cccc([N+](=O)[O-])c1C(=O)OC(=O)c1c(C)cccc1[N+](=O)[O-]
InChIInChI=1S/C30H40N4O7.C30H38N4O6.C16H12N2O7.CH4/c1-17(2)25(26(36)31-18(3)27(37)34-15-7-8-23(33-34)28(38)39)41-29(40)30(5,6)14-13-20-9-10-21-11-12-22(19(4)35)32-24(21)16-20;1-17(2)25-26(35)31-18(3)27(36)34-15-7-8-23(33-34)28(37)39-19(4)22-12-11-21-10-9-20(16-24(21)32-22)13-14-30(5,6)29(38)40-25;1-9-5-3-7-11(17(21)22)13(9)15(19)25-16(20)14-10(2)6-4-8-12(14)18(23)24;/h9-14,16-19,23,25,33,35H,7-8,15H2,1-6H3,(H,31,36)(H,38,39);9-14,16-19,23,25,33H,7-8,15H2,1-6H3,(H,31,35);3-8H,1-2H3;1H4/b2*14-13+;;/t2*18-,19+,23-,25-;;/m00../s1
InChIKeyGFUNLMOOIKLWNL-NKWBYVEVSA-N
MW1479.65 g/mol
LogP10.19
Rot. Bonds15

About (3S)-1-[(2S)-2-[[(2S)-2-[(E)-4-[2-[(1R)-1-hydroxyethyl]quinolin-7-yl]-2,2-dimethylbut-3-enoyl]oxy-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid;methane;(2-methyl-6-nitrobenzoyl) 2-methyl-6-nitrobenzoate;(2R,5S,11S,14S,18E)-2,11,17,17-tetramethyl-14-propan-2-yl-3,15-dioxa-9,12,26,29-tetrazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone

(3S)-1-[(2S)-2-[[(2S)-2-[(E)-4-[2-[(1R)-1-hydroxyethyl]quinolin-7-yl]-2,2-dimethylbut-3-enoyl]oxy-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid;methane;(2-methyl-6-nitrobenzoyl) 2-methyl-6-nitrobenzoate;(2R,5S,11S,14S,18E)-2,11,17,17-tetramethyl-14-propan-2-yl-3,15-dioxa-9,12,26,29-tetrazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone (PubChem CID 158243196) has the molecular formula C77H94N10O20 and a molecular weight of 1479.65 g/mol. Its IUPAC name is (3S)-1-[(2S)-2-[[(2S)-2-[(E)-4-[2-[(1R)-1-hydroxyethyl]quinolin-7-yl]-2,2-dimethylbut-3-enoyl]oxy-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid;methane;(2-methyl-6-nitrobenzoyl) 2-methyl-6-nitrobenzoate;(2R,5S,11S,14S,18E)-2,11,17,17-tetramethyl-14-propan-2-yl-3,15-dioxa-9,12,26,29-tetrazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone.

Molecular Properties

Compound Name(3S)-1-[(2S)-2-[[(2S)-2-[(E)-4-[2-[(1R)-1-hydroxyethyl]quinolin-7-yl]-2,2-dimethylbut-3-enoyl]oxy-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid;methane;(2-methyl-6-nitrobenzoyl) 2-methyl-6-nitrobenzoate;(2R,5S,11S,14S,18E)-2,11,17,17-tetramethyl-14-propan-2-yl-3,15-dioxa-9,12,26,29-tetrazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone
PubChem CID158243196
Molecular FormulaC77H94N10O20
Molecular Weight1479.65 g/mol
Exact Mass1478.66
IUPAC Name(3S)-1-[(2S)-2-[[(2S)-2-[(E)-4-[2-[(1R)-1-hydroxyethyl]quinolin-7-yl]-2,2-dimethylbut-3-enoyl]oxy-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid;methane;(2-methyl-6-nitrobenzoyl) 2-methyl-6-nitrobenzoate;(2R,5S,11S,14S,18E)-2,11,17,17-tetramethyl-14-propan-2-yl-3,15-dioxa-9,12,26,29-tetrazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone
SMILESC.CC(C)[C@@H]1OC(=O)C(C)(C)/C=C/c2ccc3ccc(nc3c2)[C@@H](C)OC(=O)[C@@H]2CCCN(N2)C(=O)[C@H](C)NC1=O.CC(C)[C@H](OC(=O)C(C)(C)/C=C/c1ccc2ccc([C@@H](C)O)nc2c1)C(=O)N[C@@H](C)C(=O)N1CCC[C@@H](C(=O)O)N1.Cc1cccc([N+](=O)[O-])c1C(=O)OC(=O)c1c(C)cccc1[N+](=O)[O-]
InChIInChI=1S/C30H40N4O7.C30H38N4O6.C16H12N2O7.CH4/c1-17(2)25(26(36)31-18(3)27(37)34-15-7-8-23(33-34)28(38)39)41-29(40)30(5,6)14-13-20-9-10-21-11-12-22(19(4)35)32-24(21)16-20;1-17(2)25-26(35)31-18(3)27(36)34-15-7-8-23(33-34)28(37)39-19(4)22-12-11-21-10-9-20(16-24(21)32-22)13-14-30(5,6)29(38)40-25;1-9-5-3-7-11(17(21)22)13(9)15(19)25-16(20)14-10(2)6-4-8-12(14)18(23)24;/h9-14,16-19,23,25,33,35H,7-8,15H2,1-6H3,(H,31,36)(H,38,39);9-14,16-19,23,25,33H,7-8,15H2,1-6H3,(H,31,35);3-8H,1-2H3;1H4/b2*14-13+;;/t2*18-,19+,23-,25-;;/m00../s1
InChIKeyGFUNLMOOIKLWNL-NKWBYVEVSA-N
XLogP10.19
TPSA414.74 Ų
H-Bond Donors6
H-Bond Acceptors23
Rotatable Bonds15
Heavy Atoms107
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001479.65
LogP ≤ 510.19
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (3S)-1-[(2S)-2-[[(2S)-2-[(E)-4-[2-[(1R)-1-hydroxyethyl]quinolin-7-yl]-2,2-dimethylbut-3-enoyl]oxy-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid;methane;(2-methyl-6-nitrobenzoyl) 2-methyl-6-nitrobenzoate;(2R,5S,11S,14S,18E)-2,11,17,17-tetramethyl-14-propan-2-yl-3,15-dioxa-9,12,26,29-tetrazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(2S)-2-[[(2S)-2-[(E)-4-[2-[(1R)-1-hydroxyethyl]quinolin-7-yl]-2,2-dimethylbut-3-enoyl]oxy-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid;methane;(2-methyl-6-nitrobenzoyl) 2-methyl-6-nitrobenzoate;(2R,5S,11S,14S,18E)-2,11,17,17-tetramethyl-14-propan-2-yl-3,15-dioxa-9,12,26,29-tetrazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone?
The IUPAC name of (3S)-1-[(2S)-2-[[(2S)-2-[(E)-4-[2-[(1R)-1-hydroxyethyl]quinolin-7-yl]-2,2-dimethylbut-3-enoyl]oxy-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid;methane;(2-methyl-6-nitrobenzoyl) 2-methyl-6-nitrobenzoate;(2R,5S,11S,14S,18E)-2,11,17,17-tetramethyl-14-propan-2-yl-3,15-dioxa-9,12,26,29-tetrazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone (CID 158243196) is (3S)-1-[(2S)-2-[[(2S)-2-[(E)-4-[2-[(1R)-1-hydroxyethyl]quinolin-7-yl]-2,2-dimethylbut-3-enoyl]oxy-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid;methane;(2-methyl-6-nitrobenzoyl) 2-methyl-6-nitrobenzoate;(2R,5S,11S,14S,18E)-2,11,17,17-tetramethyl-14-propan-2-yl-3,15-dioxa-9,12,26,29-tetrazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone.
What is the SMILES notation for (3S)-1-[(2S)-2-[[(2S)-2-[(E)-4-[2-[(1R)-1-hydroxyethyl]quinolin-7-yl]-2,2-dimethylbut-3-enoyl]oxy-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid;methane;(2-methyl-6-nitrobenzoyl) 2-methyl-6-nitrobenzoate;(2R,5S,11S,14S,18E)-2,11,17,17-tetramethyl-14-propan-2-yl-3,15-dioxa-9,12,26,29-tetrazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone?
The canonical SMILES for (3S)-1-[(2S)-2-[[(2S)-2-[(E)-4-[2-[(1R)-1-hydroxyethyl]quinolin-7-yl]-2,2-dimethylbut-3-enoyl]oxy-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid;methane;(2-methyl-6-nitrobenzoyl) 2-methyl-6-nitrobenzoate;(2R,5S,11S,14S,18E)-2,11,17,17-tetramethyl-14-propan-2-yl-3,15-dioxa-9,12,26,29-tetrazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone is C.CC(C)[C@@H]1OC(=O)C(C)(C)/C=C/c2ccc3ccc(nc3c2)[C@@H](C)OC(=O)[C@@H]2CCCN(N2)C(=O)[C@H](C)NC1=O.CC(C)[C@H](OC(=O)C(C)(C)/C=C/c1ccc2ccc([C@@H](C)O)nc2c1)C(=O)N[C@@H](C)C(=O)N1CCC[C@@H](C(=O)O)N1.Cc1cccc([N+](=O)[O-])c1C(=O)OC(=O)c1c(C)cccc1[N+](=O)[O-].
What is the InChIKey of (3S)-1-[(2S)-2-[[(2S)-2-[(E)-4-[2-[(1R)-1-hydroxyethyl]quinolin-7-yl]-2,2-dimethylbut-3-enoyl]oxy-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid;methane;(2-methyl-6-nitrobenzoyl) 2-methyl-6-nitrobenzoate;(2R,5S,11S,14S,18E)-2,11,17,17-tetramethyl-14-propan-2-yl-3,15-dioxa-9,12,26,29-tetrazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone?
The InChIKey is GFUNLMOOIKLWNL-NKWBYVEVSA-N. The full InChI is InChI=1S/C30H40N4O7.C30H38N4O6.C16H12N2O7.CH4/c1-17(2)25(26(36)31-18(3)27(37)34-15-7-8-23(33-34)28(38)39)41-29(40)30(5,6)14-13-20-9-10-21-11-12-22(19(4)35)32-24(21)16-20;1-17(2)25-26(35)31-18(3)27(36)34-15-7-8-23(33-34)28(37)39-19(4)22-12-11-21-10-9-20(16-24(21)32-22)13-14-30(5,6)29(38)40-25;1-9-5-3-7-11(17(21)22)13(9)15(19)25-16(20)14-10(2)6-4-8-12(14)18(23)24;/h9-14,16-19,23,25,33,35H,7-8,15H2,1-6H3,(H,31,36)(H,38,39);9-14,16-19,23,25,33H,7-8,15H2,1-6H3,(H,31,35);3-8H,1-2H3;1H4/b2*14-13+;;/t2*18-,19+,23-,25-;;/m00../s1.
What are the key properties of (3S)-1-[(2S)-2-[[(2S)-2-[(E)-4-[2-[(1R)-1-hydroxyethyl]quinolin-7-yl]-2,2-dimethylbut-3-enoyl]oxy-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid;methane;(2-methyl-6-nitrobenzoyl) 2-methyl-6-nitrobenzoate;(2R,5S,11S,14S,18E)-2,11,17,17-tetramethyl-14-propan-2-yl-3,15-dioxa-9,12,26,29-tetrazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone?
(3S)-1-[(2S)-2-[[(2S)-2-[(E)-4-[2-[(1R)-1-hydroxyethyl]quinolin-7-yl]-2,2-dimethylbut-3-enoyl]oxy-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid;methane;(2-methyl-6-nitrobenzoyl) 2-methyl-6-nitrobenzoate;(2R,5S,11S,14S,18E)-2,11,17,17-tetramethyl-14-propan-2-yl-3,15-dioxa-9,12,26,29-tetrazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone has a molecular weight of 1479.65 g/mol, XLogP of 10.19, 15 rotatable bonds, 6 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(2S)-2-[[(2S)-2-[(E)-4-[2-[(1R)-1-hydroxyethyl]quinolin-7-yl]-2,2-dimethylbut-3-enoyl]oxy-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid;methane;(2-methyl-6-nitrobenzoyl) 2-methyl-6-nitrobenzoate;(2R,5S,11S,14S,18E)-2,11,17,17-tetramethyl-14-propan-2-yl-3,15-dioxa-9,12,26,29-tetrazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone is sourced from PubChem (CID 158243196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).