(3S)-1-[(2S)-2-[[(2S)-2-[[(E)-4-[2-[(1R)-1-hydroxyethyl]quinolin-7-yl]-2,2-dimethylbut-3-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid;(2-methyl-6-nitrobenzoyl) 2-methyl-6-nitrobenzoate;(2R,5S,11S,14S,18E)-2,11,17,17-tetramethyl-14-propan-2-yl-3-oxa-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

C77H93N11O18 — CID 158717136

IUPAC(3S)-1-[(2S)-2-[[(2S)-2-[[(E)-4-[2-[(1R)-1-hydroxyethyl]quinolin-7-yl]-2,2-dimethylbut-3-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid;(2-methyl-6-nitrobenzoyl) 2-methyl-6-nitrobenzoate;(2R,5S,11S,14S,18E)-2,11,17,17-tetramethyl-14-propan-2-yl-3-oxa-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
SMILESCC(C)[C@@H]1CC(=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](NC(=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/C31H40N4O5.C30H41N5O6.C16H12N2O7/c1-18(2)23-17-27(36)31(5,6)14-13-21-9-10-22-11-12-24(33-26(22)16-21)20(4)40-30(39)25-8-7-15-35(34-25)29(38)19(3)32-28(23)37;1-17(2)25(26(37)31-18(3)27(38)35-15-7-8-23(34-35)28(39)40)33-29(41)30(5,6)14-13-20-9-10-21-11-12-22(19(4)36)32-24(21)16-20;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/h9-14,16,18-20,23,25,34H,7-8,15,17H2,1-6H3,(H,32,37);9-14,16-19,23,25,34,36H,7-8,15H2,1-6H3,(H,31,37)(H,33,41)(H,39,40);3-8H,1-2H3/b2*14-13+;/t19-,20+,23-,25-;18-,19+,23-,25-;/m00./s1
InChIKeyIJLHZWFNTZXISU-WCAXTMNUSA-N
MW1460.65 g/mol
LogP9.79
Rot. Bonds15

About (3S)-1-[(2S)-2-[[(2S)-2-[[(E)-4-[2-[(1R)-1-hydroxyethyl]quinolin-7-yl]-2,2-dimethylbut-3-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid;(2-methyl-6-nitrobenzoyl) 2-methyl-6-nitrobenzoate;(2R,5S,11S,14S,18E)-2,11,17,17-tetramethyl-14-propan-2-yl-3-oxa-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]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid;(2-methyl-6-nitrobenzoyl) 2-methyl-6-nitrobenzoate;(2R,5S,11S,14S,18E)-2,11,17,17-tetramethyl-14-propan-2-yl-3-oxa-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 158717136) has the molecular formula C77H93N11O18 and a molecular weight of 1460.65 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]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid;(2-methyl-6-nitrobenzoyl) 2-methyl-6-nitrobenzoate;(2R,5S,11S,14S,18E)-2,11,17,17-tetramethyl-14-propan-2-yl-3-oxa-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]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid;(2-methyl-6-nitrobenzoyl) 2-methyl-6-nitrobenzoate;(2R,5S,11S,14S,18E)-2,11,17,17-tetramethyl-14-propan-2-yl-3-oxa-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 CID158717136
Molecular FormulaC77H93N11O18
Molecular Weight1460.65 g/mol
Exact Mass1459.67
IUPAC Name(3S)-1-[(2S)-2-[[(2S)-2-[[(E)-4-[2-[(1R)-1-hydroxyethyl]quinolin-7-yl]-2,2-dimethylbut-3-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid;(2-methyl-6-nitrobenzoyl) 2-methyl-6-nitrobenzoate;(2R,5S,11S,14S,18E)-2,11,17,17-tetramethyl-14-propan-2-yl-3-oxa-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
SMILESCC(C)[C@@H]1CC(=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](NC(=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/C31H40N4O5.C30H41N5O6.C16H12N2O7/c1-18(2)23-17-27(36)31(5,6)14-13-21-9-10-22-11-12-24(33-26(22)16-21)20(4)40-30(39)25-8-7-15-35(34-25)29(38)19(3)32-28(23)37;1-17(2)25(26(37)31-18(3)27(38)35-15-7-8-23(34-35)28(39)40)33-29(41)30(5,6)14-13-20-9-10-21-11-12-22(19(4)36)32-24(21)16-20;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/h9-14,16,18-20,23,25,34H,7-8,15,17H2,1-6H3,(H,32,37);9-14,16-19,23,25,34,36H,7-8,15H2,1-6H3,(H,31,37)(H,33,41)(H,39,40);3-8H,1-2H3/b2*14-13+;/t19-,20+,23-,25-;18-,19+,23-,25-;/m00./s1
InChIKeyIJLHZWFNTZXISU-WCAXTMNUSA-N
XLogP9.79
TPSA408.31 Ų
H-Bond Donors7
H-Bond Acceptors21
Rotatable Bonds15
Heavy Atoms106
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001460.65
LogP ≤ 59.79
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'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]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid;(2-methyl-6-nitrobenzoyl) 2-methyl-6-nitrobenzoate;(2R,5S,11S,14S,18E)-2,11,17,17-tetramethyl-14-propan-2-yl-3-oxa-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]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid;(2-methyl-6-nitrobenzoyl) 2-methyl-6-nitrobenzoate;(2R,5S,11S,14S,18E)-2,11,17,17-tetramethyl-14-propan-2-yl-3-oxa-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]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid;(2-methyl-6-nitrobenzoyl) 2-methyl-6-nitrobenzoate;(2R,5S,11S,14S,18E)-2,11,17,17-tetramethyl-14-propan-2-yl-3-oxa-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 158717136) is (3S)-1-[(2S)-2-[[(2S)-2-[[(E)-4-[2-[(1R)-1-hydroxyethyl]quinolin-7-yl]-2,2-dimethylbut-3-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid;(2-methyl-6-nitrobenzoyl) 2-methyl-6-nitrobenzoate;(2R,5S,11S,14S,18E)-2,11,17,17-tetramethyl-14-propan-2-yl-3-oxa-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]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid;(2-methyl-6-nitrobenzoyl) 2-methyl-6-nitrobenzoate;(2R,5S,11S,14S,18E)-2,11,17,17-tetramethyl-14-propan-2-yl-3-oxa-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]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid;(2-methyl-6-nitrobenzoyl) 2-methyl-6-nitrobenzoate;(2R,5S,11S,14S,18E)-2,11,17,17-tetramethyl-14-propan-2-yl-3-oxa-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 CC(C)[C@@H]1CC(=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](NC(=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]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid;(2-methyl-6-nitrobenzoyl) 2-methyl-6-nitrobenzoate;(2R,5S,11S,14S,18E)-2,11,17,17-tetramethyl-14-propan-2-yl-3-oxa-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 IJLHZWFNTZXISU-WCAXTMNUSA-N. The full InChI is InChI=1S/C31H40N4O5.C30H41N5O6.C16H12N2O7/c1-18(2)23-17-27(36)31(5,6)14-13-21-9-10-22-11-12-24(33-26(22)16-21)20(4)40-30(39)25-8-7-15-35(34-25)29(38)19(3)32-28(23)37;1-17(2)25(26(37)31-18(3)27(38)35-15-7-8-23(34-35)28(39)40)33-29(41)30(5,6)14-13-20-9-10-21-11-12-22(19(4)36)32-24(21)16-20;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/h9-14,16,18-20,23,25,34H,7-8,15,17H2,1-6H3,(H,32,37);9-14,16-19,23,25,34,36H,7-8,15H2,1-6H3,(H,31,37)(H,33,41)(H,39,40);3-8H,1-2H3/b2*14-13+;/t19-,20+,23-,25-;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]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid;(2-methyl-6-nitrobenzoyl) 2-methyl-6-nitrobenzoate;(2R,5S,11S,14S,18E)-2,11,17,17-tetramethyl-14-propan-2-yl-3-oxa-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]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid;(2-methyl-6-nitrobenzoyl) 2-methyl-6-nitrobenzoate;(2R,5S,11S,14S,18E)-2,11,17,17-tetramethyl-14-propan-2-yl-3-oxa-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 1460.65 g/mol, XLogP of 9.79, 15 rotatable bonds, 7 hydrogen bond donors, and 21 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]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid;(2-methyl-6-nitrobenzoyl) 2-methyl-6-nitrobenzoate;(2R,5S,11S,14S,18E)-2,11,17,17-tetramethyl-14-propan-2-yl-3-oxa-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 158717136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).