(4S,5aS,8S,8aR)-4-(2-methylpropyl)-N-[(1S,2S)-2-[4-(piperazin-1-ylmethyl)phenyl]sulfanyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide

C33H54N4O6S2 — CID 170006775

IUPAC(4S,5aS,8S,8aR)-4-(2-methylpropyl)-N-[(1S,2S)-2-[4-(piperazin-1-ylmethyl)phenyl]sulfanyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide
SMILESCSC1OC([C@H](NC(=O)[C@H]2NC[C@@H]3C[C@H](CC(C)C)CCO[C@H]32)[C@H](C)Sc2ccc(CN3CCNCC3)cc2)C(O)C(O)C1O
InChIInChI=1S/C33H54N4O6S2/c1-19(2)15-22-9-14-42-30-23(16-22)17-35-26(30)32(41)36-25(31-28(39)27(38)29(40)33(43-31)44-4)20(3)45-24-7-5-21(6-8-24)18-37-12-10-34-11-13-37/h5-8,19-20,22-23,25-31,33-35,38-40H,9-18H2,1-4H3,(H,36,41)/t20-,22-,23-,25+,26-,27?,28?,29?,30+,31?,33?/m0/s1
InChIKeyRUQYHEGPPMAIDH-RFCYVWRXSA-N
MW666.95 g/mol
LogP1.66
Rot. Bonds11

About (4S,5aS,8S,8aR)-4-(2-methylpropyl)-N-[(1S,2S)-2-[4-(piperazin-1-ylmethyl)phenyl]sulfanyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide

(4S,5aS,8S,8aR)-4-(2-methylpropyl)-N-[(1S,2S)-2-[4-(piperazin-1-ylmethyl)phenyl]sulfanyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide (PubChem CID 170006775) has the molecular formula C33H54N4O6S2 and a molecular weight of 666.95 g/mol. Its IUPAC name is (4S,5aS,8S,8aR)-4-(2-methylpropyl)-N-[(1S,2S)-2-[4-(piperazin-1-ylmethyl)phenyl]sulfanyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide.

Molecular Properties

Compound Name(4S,5aS,8S,8aR)-4-(2-methylpropyl)-N-[(1S,2S)-2-[4-(piperazin-1-ylmethyl)phenyl]sulfanyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide
PubChem CID170006775
Molecular FormulaC33H54N4O6S2
Molecular Weight666.95 g/mol
Exact Mass666.35
IUPAC Name(4S,5aS,8S,8aR)-4-(2-methylpropyl)-N-[(1S,2S)-2-[4-(piperazin-1-ylmethyl)phenyl]sulfanyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide
SMILESCSC1OC([C@H](NC(=O)[C@H]2NC[C@@H]3C[C@H](CC(C)C)CCO[C@H]32)[C@H](C)Sc2ccc(CN3CCNCC3)cc2)C(O)C(O)C1O
InChIInChI=1S/C33H54N4O6S2/c1-19(2)15-22-9-14-42-30-23(16-22)17-35-26(30)32(41)36-25(31-28(39)27(38)29(40)33(43-31)44-4)20(3)45-24-7-5-21(6-8-24)18-37-12-10-34-11-13-37/h5-8,19-20,22-23,25-31,33-35,38-40H,9-18H2,1-4H3,(H,36,41)/t20-,22-,23-,25+,26-,27?,28?,29?,30+,31?,33?/m0/s1
InChIKeyRUQYHEGPPMAIDH-RFCYVWRXSA-N
XLogP1.66
TPSA135.55 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500666.95
LogP ≤ 51.66
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Analyze (4S,5aS,8S,8aR)-4-(2-methylpropyl)-N-[(1S,2S)-2-[4-(piperazin-1-ylmethyl)phenyl]sulfanyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,5aS,8S,8aR)-4-(2-methylpropyl)-N-[(1S,2S)-2-[4-(piperazin-1-ylmethyl)phenyl]sulfanyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide?
The IUPAC name of (4S,5aS,8S,8aR)-4-(2-methylpropyl)-N-[(1S,2S)-2-[4-(piperazin-1-ylmethyl)phenyl]sulfanyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide (CID 170006775) is (4S,5aS,8S,8aR)-4-(2-methylpropyl)-N-[(1S,2S)-2-[4-(piperazin-1-ylmethyl)phenyl]sulfanyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide.
What is the SMILES notation for (4S,5aS,8S,8aR)-4-(2-methylpropyl)-N-[(1S,2S)-2-[4-(piperazin-1-ylmethyl)phenyl]sulfanyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide?
The canonical SMILES for (4S,5aS,8S,8aR)-4-(2-methylpropyl)-N-[(1S,2S)-2-[4-(piperazin-1-ylmethyl)phenyl]sulfanyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide is CSC1OC([C@H](NC(=O)[C@H]2NC[C@@H]3C[C@H](CC(C)C)CCO[C@H]32)[C@H](C)Sc2ccc(CN3CCNCC3)cc2)C(O)C(O)C1O.
What is the InChIKey of (4S,5aS,8S,8aR)-4-(2-methylpropyl)-N-[(1S,2S)-2-[4-(piperazin-1-ylmethyl)phenyl]sulfanyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide?
The InChIKey is RUQYHEGPPMAIDH-RFCYVWRXSA-N. The full InChI is InChI=1S/C33H54N4O6S2/c1-19(2)15-22-9-14-42-30-23(16-22)17-35-26(30)32(41)36-25(31-28(39)27(38)29(40)33(43-31)44-4)20(3)45-24-7-5-21(6-8-24)18-37-12-10-34-11-13-37/h5-8,19-20,22-23,25-31,33-35,38-40H,9-18H2,1-4H3,(H,36,41)/t20-,22-,23-,25+,26-,27?,28?,29?,30+,31?,33?/m0/s1.
What are the key properties of (4S,5aS,8S,8aR)-4-(2-methylpropyl)-N-[(1S,2S)-2-[4-(piperazin-1-ylmethyl)phenyl]sulfanyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide?
(4S,5aS,8S,8aR)-4-(2-methylpropyl)-N-[(1S,2S)-2-[4-(piperazin-1-ylmethyl)phenyl]sulfanyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide has a molecular weight of 666.95 g/mol, XLogP of 1.66, 11 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5aS,8S,8aR)-4-(2-methylpropyl)-N-[(1S,2S)-2-[4-(piperazin-1-ylmethyl)phenyl]sulfanyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide is sourced from PubChem (CID 170006775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).