(4S,7S,9aS)-N-[(1S,2R)-2-[10-[[(1S,2R)-1-[[(4S,6S,8aS)-7,7-dimethyl-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-3,4,5a,6,8,8a-hexahydro-2H-cyclopenta[b]thiepine-6-carbonyl]amino]-2,3-dihydro-1H-inden-2-yl]oxy]decoxy]-2,3-dihydro-1H-inden-1-yl]-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide

C59H87N7O8S2 — CID 155618681

IUPAC(4S,7S,9aS)-N-[(1S,2R)-2-[10-[[(1S,2R)-1-[[(4S,6S,8aS)-7,7-dimethyl-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-3,4,5a,6,8,8a-hexahydro-2H-cyclopenta[b]thiepine-6-carbonyl]amino]-2,3-dihydro-1H-inden-2-yl]oxy]decoxy]-2,3-dihydro-1H-inden-1-yl]-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide
SMILESCN[C@@H](C)C(=O)N[C@H]1CCS[C@H]2CC(C)(C)[C@@H](C(=O)N[C@H]3c4ccccc4C[C@H]3OCCCCCCCCCCO[C@@H]3Cc4ccccc4[C@@H]3NC(=O)[C@H]3N4C(=O)[C@@H](NC(=O)[C@H](C)NC)CCS[C@H]4CC3(C)C)C2C1=O
InChIInChI=1S/C59H87N7O8S2/c1-35(60-7)53(68)62-41-25-29-75-45-33-58(3,4)48(47(45)51(41)67)55(70)64-49-39-23-17-15-21-37(39)31-43(49)73-27-19-13-11-9-10-12-14-20-28-74-44-32-38-22-16-18-24-40(38)50(44)65-56(71)52-59(5,6)34-46-66(52)57(72)42(26-30-76-46)63-54(69)36(2)61-8/h15-18,21-24,35-36,41-50,52,60-61H,9-14,19-20,25-34H2,1-8H3,(H,62,68)(H,63,69)(H,64,70)(H,65,71)/t35-,36-,41-,42-,43+,44+,45-,46-,47?,48+,49-,50-,52+/m0/s1
InChIKeyOVNVJFAABFNQPN-VAJSWBATSA-N
MW1086.52 g/mol
LogP6.72
Rot. Bonds23

About (4S,7S,9aS)-N-[(1S,2R)-2-[10-[[(1S,2R)-1-[[(4S,6S,8aS)-7,7-dimethyl-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-3,4,5a,6,8,8a-hexahydro-2H-cyclopenta[b]thiepine-6-carbonyl]amino]-2,3-dihydro-1H-inden-2-yl]oxy]decoxy]-2,3-dihydro-1H-inden-1-yl]-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide

(4S,7S,9aS)-N-[(1S,2R)-2-[10-[[(1S,2R)-1-[[(4S,6S,8aS)-7,7-dimethyl-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-3,4,5a,6,8,8a-hexahydro-2H-cyclopenta[b]thiepine-6-carbonyl]amino]-2,3-dihydro-1H-inden-2-yl]oxy]decoxy]-2,3-dihydro-1H-inden-1-yl]-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide (PubChem CID 155618681) has the molecular formula C59H87N7O8S2 and a molecular weight of 1086.52 g/mol. Its IUPAC name is (4S,7S,9aS)-N-[(1S,2R)-2-[10-[[(1S,2R)-1-[[(4S,6S,8aS)-7,7-dimethyl-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-3,4,5a,6,8,8a-hexahydro-2H-cyclopenta[b]thiepine-6-carbonyl]amino]-2,3-dihydro-1H-inden-2-yl]oxy]decoxy]-2,3-dihydro-1H-inden-1-yl]-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide.

Molecular Properties

Compound Name(4S,7S,9aS)-N-[(1S,2R)-2-[10-[[(1S,2R)-1-[[(4S,6S,8aS)-7,7-dimethyl-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-3,4,5a,6,8,8a-hexahydro-2H-cyclopenta[b]thiepine-6-carbonyl]amino]-2,3-dihydro-1H-inden-2-yl]oxy]decoxy]-2,3-dihydro-1H-inden-1-yl]-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide
PubChem CID155618681
Molecular FormulaC59H87N7O8S2
Molecular Weight1086.52 g/mol
Exact Mass1085.61
IUPAC Name(4S,7S,9aS)-N-[(1S,2R)-2-[10-[[(1S,2R)-1-[[(4S,6S,8aS)-7,7-dimethyl-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-3,4,5a,6,8,8a-hexahydro-2H-cyclopenta[b]thiepine-6-carbonyl]amino]-2,3-dihydro-1H-inden-2-yl]oxy]decoxy]-2,3-dihydro-1H-inden-1-yl]-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide
SMILESCN[C@@H](C)C(=O)N[C@H]1CCS[C@H]2CC(C)(C)[C@@H](C(=O)N[C@H]3c4ccccc4C[C@H]3OCCCCCCCCCCO[C@@H]3Cc4ccccc4[C@@H]3NC(=O)[C@H]3N4C(=O)[C@@H](NC(=O)[C@H](C)NC)CCS[C@H]4CC3(C)C)C2C1=O
InChIInChI=1S/C59H87N7O8S2/c1-35(60-7)53(68)62-41-25-29-75-45-33-58(3,4)48(47(45)51(41)67)55(70)64-49-39-23-17-15-21-37(39)31-43(49)73-27-19-13-11-9-10-12-14-20-28-74-44-32-38-22-16-18-24-40(38)50(44)65-56(71)52-59(5,6)34-46-66(52)57(72)42(26-30-76-46)63-54(69)36(2)61-8/h15-18,21-24,35-36,41-50,52,60-61H,9-14,19-20,25-34H2,1-8H3,(H,62,68)(H,63,69)(H,64,70)(H,65,71)/t35-,36-,41-,42-,43+,44+,45-,46-,47?,48+,49-,50-,52+/m0/s1
InChIKeyOVNVJFAABFNQPN-VAJSWBATSA-N
XLogP6.72
TPSA196.30 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds23
Heavy Atoms76
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001086.52
LogP ≤ 56.72
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (4S,7S,9aS)-N-[(1S,2R)-2-[10-[[(1S,2R)-1-[[(4S,6S,8aS)-7,7-dimethyl-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-3,4,5a,6,8,8a-hexahydro-2H-cyclopenta[b]thiepine-6-carbonyl]amino]-2,3-dihydro-1H-inden-2-yl]oxy]decoxy]-2,3-dihydro-1H-inden-1-yl]-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,7S,9aS)-N-[(1S,2R)-2-[10-[[(1S,2R)-1-[[(4S,6S,8aS)-7,7-dimethyl-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-3,4,5a,6,8,8a-hexahydro-2H-cyclopenta[b]thiepine-6-carbonyl]amino]-2,3-dihydro-1H-inden-2-yl]oxy]decoxy]-2,3-dihydro-1H-inden-1-yl]-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide?
The IUPAC name of (4S,7S,9aS)-N-[(1S,2R)-2-[10-[[(1S,2R)-1-[[(4S,6S,8aS)-7,7-dimethyl-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-3,4,5a,6,8,8a-hexahydro-2H-cyclopenta[b]thiepine-6-carbonyl]amino]-2,3-dihydro-1H-inden-2-yl]oxy]decoxy]-2,3-dihydro-1H-inden-1-yl]-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide (CID 155618681) is (4S,7S,9aS)-N-[(1S,2R)-2-[10-[[(1S,2R)-1-[[(4S,6S,8aS)-7,7-dimethyl-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-3,4,5a,6,8,8a-hexahydro-2H-cyclopenta[b]thiepine-6-carbonyl]amino]-2,3-dihydro-1H-inden-2-yl]oxy]decoxy]-2,3-dihydro-1H-inden-1-yl]-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide.
What is the SMILES notation for (4S,7S,9aS)-N-[(1S,2R)-2-[10-[[(1S,2R)-1-[[(4S,6S,8aS)-7,7-dimethyl-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-3,4,5a,6,8,8a-hexahydro-2H-cyclopenta[b]thiepine-6-carbonyl]amino]-2,3-dihydro-1H-inden-2-yl]oxy]decoxy]-2,3-dihydro-1H-inden-1-yl]-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide?
The canonical SMILES for (4S,7S,9aS)-N-[(1S,2R)-2-[10-[[(1S,2R)-1-[[(4S,6S,8aS)-7,7-dimethyl-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-3,4,5a,6,8,8a-hexahydro-2H-cyclopenta[b]thiepine-6-carbonyl]amino]-2,3-dihydro-1H-inden-2-yl]oxy]decoxy]-2,3-dihydro-1H-inden-1-yl]-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide is CN[C@@H](C)C(=O)N[C@H]1CCS[C@H]2CC(C)(C)[C@@H](C(=O)N[C@H]3c4ccccc4C[C@H]3OCCCCCCCCCCO[C@@H]3Cc4ccccc4[C@@H]3NC(=O)[C@H]3N4C(=O)[C@@H](NC(=O)[C@H](C)NC)CCS[C@H]4CC3(C)C)C2C1=O.
What is the InChIKey of (4S,7S,9aS)-N-[(1S,2R)-2-[10-[[(1S,2R)-1-[[(4S,6S,8aS)-7,7-dimethyl-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-3,4,5a,6,8,8a-hexahydro-2H-cyclopenta[b]thiepine-6-carbonyl]amino]-2,3-dihydro-1H-inden-2-yl]oxy]decoxy]-2,3-dihydro-1H-inden-1-yl]-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide?
The InChIKey is OVNVJFAABFNQPN-VAJSWBATSA-N. The full InChI is InChI=1S/C59H87N7O8S2/c1-35(60-7)53(68)62-41-25-29-75-45-33-58(3,4)48(47(45)51(41)67)55(70)64-49-39-23-17-15-21-37(39)31-43(49)73-27-19-13-11-9-10-12-14-20-28-74-44-32-38-22-16-18-24-40(38)50(44)65-56(71)52-59(5,6)34-46-66(52)57(72)42(26-30-76-46)63-54(69)36(2)61-8/h15-18,21-24,35-36,41-50,52,60-61H,9-14,19-20,25-34H2,1-8H3,(H,62,68)(H,63,69)(H,64,70)(H,65,71)/t35-,36-,41-,42-,43+,44+,45-,46-,47?,48+,49-,50-,52+/m0/s1.
What are the key properties of (4S,7S,9aS)-N-[(1S,2R)-2-[10-[[(1S,2R)-1-[[(4S,6S,8aS)-7,7-dimethyl-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-3,4,5a,6,8,8a-hexahydro-2H-cyclopenta[b]thiepine-6-carbonyl]amino]-2,3-dihydro-1H-inden-2-yl]oxy]decoxy]-2,3-dihydro-1H-inden-1-yl]-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide?
(4S,7S,9aS)-N-[(1S,2R)-2-[10-[[(1S,2R)-1-[[(4S,6S,8aS)-7,7-dimethyl-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-3,4,5a,6,8,8a-hexahydro-2H-cyclopenta[b]thiepine-6-carbonyl]amino]-2,3-dihydro-1H-inden-2-yl]oxy]decoxy]-2,3-dihydro-1H-inden-1-yl]-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide has a molecular weight of 1086.52 g/mol, XLogP of 6.72, 23 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7S,9aS)-N-[(1S,2R)-2-[10-[[(1S,2R)-1-[[(4S,6S,8aS)-7,7-dimethyl-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-3,4,5a,6,8,8a-hexahydro-2H-cyclopenta[b]thiepine-6-carbonyl]amino]-2,3-dihydro-1H-inden-2-yl]oxy]decoxy]-2,3-dihydro-1H-inden-1-yl]-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide is sourced from PubChem (CID 155618681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).