1-[6,8-bis(sulfanyl)octanoylamino]-N-[(2S)-1-[[(2S)-4-(ethylamino)-1-(4-methoxyphenyl)-3,4-dioxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]cyclohexane-1-carboxamide

C33H52N4O6S2 — CID 147455829

IUPAC1-[6,8-bis(sulfanyl)octanoylamino]-N-[(2S)-1-[[(2S)-4-(ethylamino)-1-(4-methoxyphenyl)-3,4-dioxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]cyclohexane-1-carboxamide
SMILESCCNC(=O)C(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@@H](NC(=O)C1(NC(=O)CCCCC(S)CCS)CCCCC1)C(C)C
InChIInChI=1S/C33H52N4O6S2/c1-5-34-31(41)29(39)26(21-23-13-15-24(43-4)16-14-23)35-30(40)28(22(2)3)36-32(42)33(18-9-6-10-19-33)37-27(38)12-8-7-11-25(45)17-20-44/h13-16,22,25-26,28,44-45H,5-12,17-21H2,1-4H3,(H,34,41)(H,35,40)(H,36,42)(H,37,38)/t25?,26-,28-/m0/s1
InChIKeyDYYSYVSGZZJWRR-KKGVWULHSA-N
MW664.94 g/mol
LogP3.57
Rot. Bonds19

About 1-[6,8-bis(sulfanyl)octanoylamino]-N-[(2S)-1-[[(2S)-4-(ethylamino)-1-(4-methoxyphenyl)-3,4-dioxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]cyclohexane-1-carboxamide

1-[6,8-bis(sulfanyl)octanoylamino]-N-[(2S)-1-[[(2S)-4-(ethylamino)-1-(4-methoxyphenyl)-3,4-dioxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]cyclohexane-1-carboxamide (PubChem CID 147455829) has the molecular formula C33H52N4O6S2 and a molecular weight of 664.94 g/mol. Its IUPAC name is 1-[6,8-bis(sulfanyl)octanoylamino]-N-[(2S)-1-[[(2S)-4-(ethylamino)-1-(4-methoxyphenyl)-3,4-dioxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name1-[6,8-bis(sulfanyl)octanoylamino]-N-[(2S)-1-[[(2S)-4-(ethylamino)-1-(4-methoxyphenyl)-3,4-dioxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]cyclohexane-1-carboxamide
PubChem CID147455829
Molecular FormulaC33H52N4O6S2
Molecular Weight664.94 g/mol
Exact Mass664.33
IUPAC Name1-[6,8-bis(sulfanyl)octanoylamino]-N-[(2S)-1-[[(2S)-4-(ethylamino)-1-(4-methoxyphenyl)-3,4-dioxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]cyclohexane-1-carboxamide
SMILESCCNC(=O)C(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@@H](NC(=O)C1(NC(=O)CCCCC(S)CCS)CCCCC1)C(C)C
InChIInChI=1S/C33H52N4O6S2/c1-5-34-31(41)29(39)26(21-23-13-15-24(43-4)16-14-23)35-30(40)28(22(2)3)36-32(42)33(18-9-6-10-19-33)37-27(38)12-8-7-11-25(45)17-20-44/h13-16,22,25-26,28,44-45H,5-12,17-21H2,1-4H3,(H,34,41)(H,35,40)(H,36,42)(H,37,38)/t25?,26-,28-/m0/s1
InChIKeyDYYSYVSGZZJWRR-KKGVWULHSA-N
XLogP3.57
TPSA142.70 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.94
LogP ≤ 53.57
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 1-[6,8-bis(sulfanyl)octanoylamino]-N-[(2S)-1-[[(2S)-4-(ethylamino)-1-(4-methoxyphenyl)-3,4-dioxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]cyclohexane-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[6,8-bis(sulfanyl)octanoylamino]-N-[(2S)-1-[[(2S)-4-(ethylamino)-1-(4-methoxyphenyl)-3,4-dioxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]cyclohexane-1-carboxamide?
The IUPAC name of 1-[6,8-bis(sulfanyl)octanoylamino]-N-[(2S)-1-[[(2S)-4-(ethylamino)-1-(4-methoxyphenyl)-3,4-dioxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]cyclohexane-1-carboxamide (CID 147455829) is 1-[6,8-bis(sulfanyl)octanoylamino]-N-[(2S)-1-[[(2S)-4-(ethylamino)-1-(4-methoxyphenyl)-3,4-dioxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]cyclohexane-1-carboxamide.
What is the SMILES notation for 1-[6,8-bis(sulfanyl)octanoylamino]-N-[(2S)-1-[[(2S)-4-(ethylamino)-1-(4-methoxyphenyl)-3,4-dioxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]cyclohexane-1-carboxamide?
The canonical SMILES for 1-[6,8-bis(sulfanyl)octanoylamino]-N-[(2S)-1-[[(2S)-4-(ethylamino)-1-(4-methoxyphenyl)-3,4-dioxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]cyclohexane-1-carboxamide is CCNC(=O)C(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@@H](NC(=O)C1(NC(=O)CCCCC(S)CCS)CCCCC1)C(C)C.
What is the InChIKey of 1-[6,8-bis(sulfanyl)octanoylamino]-N-[(2S)-1-[[(2S)-4-(ethylamino)-1-(4-methoxyphenyl)-3,4-dioxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]cyclohexane-1-carboxamide?
The InChIKey is DYYSYVSGZZJWRR-KKGVWULHSA-N. The full InChI is InChI=1S/C33H52N4O6S2/c1-5-34-31(41)29(39)26(21-23-13-15-24(43-4)16-14-23)35-30(40)28(22(2)3)36-32(42)33(18-9-6-10-19-33)37-27(38)12-8-7-11-25(45)17-20-44/h13-16,22,25-26,28,44-45H,5-12,17-21H2,1-4H3,(H,34,41)(H,35,40)(H,36,42)(H,37,38)/t25?,26-,28-/m0/s1.
What are the key properties of 1-[6,8-bis(sulfanyl)octanoylamino]-N-[(2S)-1-[[(2S)-4-(ethylamino)-1-(4-methoxyphenyl)-3,4-dioxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]cyclohexane-1-carboxamide?
1-[6,8-bis(sulfanyl)octanoylamino]-N-[(2S)-1-[[(2S)-4-(ethylamino)-1-(4-methoxyphenyl)-3,4-dioxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]cyclohexane-1-carboxamide has a molecular weight of 664.94 g/mol, XLogP of 3.57, 19 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6,8-bis(sulfanyl)octanoylamino]-N-[(2S)-1-[[(2S)-4-(ethylamino)-1-(4-methoxyphenyl)-3,4-dioxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 147455829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).