(2S)-2-[[(5S,8S,10aR)-5-amino-3-(2-cyclohexylacetyl)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carbonyl]amino]-N-[(4-methylsulfonylphenyl)methyl]pentanediamide

C31H46N6O7S — CID 170209510

IUPAC(2S)-2-[[(5S,8S,10aR)-5-amino-3-(2-cyclohexylacetyl)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carbonyl]amino]-N-[(4-methylsulfonylphenyl)methyl]pentanediamide
SMILESCS(=O)(=O)c1ccc(CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CC[C@@H]3CCN(C(=O)CC4CCCCC4)C[C@H](N)C(=O)N32)cc1
InChIInChI=1S/C31H46N6O7S/c1-45(43,44)23-10-7-21(8-11-23)18-34-29(40)25(12-14-27(33)38)35-30(41)26-13-9-22-15-16-36(19-24(32)31(42)37(22)26)28(39)17-20-5-3-2-4-6-20/h7-8,10-11,20,22,24-26H,2-6,9,12-19,32H2,1H3,(H2,33,38)(H,34,40)(H,35,41)/t22-,24+,25+,26+/m1/s1
InChIKeyMVEOPBWUVPYMDB-DNZIZEQUSA-N
MW646.81 g/mol
LogP0.35
Rot. Bonds11

About (2S)-2-[[(5S,8S,10aR)-5-amino-3-(2-cyclohexylacetyl)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carbonyl]amino]-N-[(4-methylsulfonylphenyl)methyl]pentanediamide

(2S)-2-[[(5S,8S,10aR)-5-amino-3-(2-cyclohexylacetyl)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carbonyl]amino]-N-[(4-methylsulfonylphenyl)methyl]pentanediamide (PubChem CID 170209510) has the molecular formula C31H46N6O7S and a molecular weight of 646.81 g/mol. Its IUPAC name is (2S)-2-[[(5S,8S,10aR)-5-amino-3-(2-cyclohexylacetyl)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carbonyl]amino]-N-[(4-methylsulfonylphenyl)methyl]pentanediamide.

Molecular Properties

Compound Name(2S)-2-[[(5S,8S,10aR)-5-amino-3-(2-cyclohexylacetyl)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carbonyl]amino]-N-[(4-methylsulfonylphenyl)methyl]pentanediamide
PubChem CID170209510
Molecular FormulaC31H46N6O7S
Molecular Weight646.81 g/mol
Exact Mass646.31
IUPAC Name(2S)-2-[[(5S,8S,10aR)-5-amino-3-(2-cyclohexylacetyl)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carbonyl]amino]-N-[(4-methylsulfonylphenyl)methyl]pentanediamide
SMILESCS(=O)(=O)c1ccc(CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CC[C@@H]3CCN(C(=O)CC4CCCCC4)C[C@H](N)C(=O)N32)cc1
InChIInChI=1S/C31H46N6O7S/c1-45(43,44)23-10-7-21(8-11-23)18-34-29(40)25(12-14-27(33)38)35-30(41)26-13-9-22-15-16-36(19-24(32)31(42)37(22)26)28(39)17-20-5-3-2-4-6-20/h7-8,10-11,20,22,24-26H,2-6,9,12-19,32H2,1H3,(H2,33,38)(H,34,40)(H,35,41)/t22-,24+,25+,26+/m1/s1
InChIKeyMVEOPBWUVPYMDB-DNZIZEQUSA-N
XLogP0.35
TPSA202.07 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500646.81
LogP ≤ 50.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (2S)-2-[[(5S,8S,10aR)-5-amino-3-(2-cyclohexylacetyl)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carbonyl]amino]-N-[(4-methylsulfonylphenyl)methyl]pentanediamide with MolForge

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Related Compounds

(2S)-2-[[(8S,10aR)-5-amino-3-[4-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethyl]cyclohexanecarbonyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carbonyl]amino]-N-[(4-methylsulfonylphenyl)methyl]pentanediamide
CID 155706943
2-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-[(4-methylsulfonylphenyl)methylamino]-1,5-dioxopentan-2-yl]carbamoyl]-3-[2-[4-[[3-methyl-1-(6-methylidene-2-oxopiperidin-3-yl)-2-oxobenzimidazol-5-yl]methyl]cyclohexyl]acetyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1H-indole-5-carboxylic acid
CID 174168972
tert-butyl N-[(5S,8S,10aR)-8-[[(2S)-5-amino-1-[(4-methylsulfonylphenyl)methylamino]-1,5-dioxopentan-2-yl]carbamoyl]-3-[7-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]heptanoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamate
CID 155189879
(2S)-2-[[(5S,8S,10aR)-3-[2-[4-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methyl]cyclohexyl]acetyl]-5-methyl-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carbonyl]amino]-N-[(4-propan-2-ylphenyl)methyl]pentanediamide
CID 167676775
benzyl (5S,8S,10aR)-8-[[(2S)-5-amino-1,5-dioxo-1-[(4-propan-2-ylphenyl)methylamino]pentan-2-yl]carbamoyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3-carboxylate
CID 156858925
(2S)-2-[[(5S,8S,10aR)-5-methyl-6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocine-8-carbonyl]amino]-N-[(4-propan-2-ylphenyl)methyl]pentanediamide
CID 174168777
(2S)-2-[[(5S,8S,10aR)-3-[2-[4-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methyl]cyclohexyl]acetyl]-5-[[5-[ethoxy(methyl)phosphoryl]carbonyl-1H-indole-2-carbonyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carbonyl]amino]-N-[(4-propan-2-ylsulfonylphenyl)methyl]pentanediamide
CID 167589591
[4-[[[(2S)-2-[[(5S,8S,10aR)-5-amino-3-[4-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethyl]cyclohexanecarbonyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carbonyl]amino]-5-amino-5-oxopentanoyl]amino]methyl]phenyl]-oxosulfanium
CID 174113176
5-[3-[[(3S,6S)-3-[[(2S)-5-amino-1-(benzylamino)-1,5-dioxopentan-2-yl]carbamoyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]amino]-3-oxopropyl]-2-hydroxybenzoic acid
CID 46841266
(2S)-2-[[(5S,8S,10aR)-5-amino-3-[2-[4-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methyl]piperidin-1-yl]acetyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carbonyl]amino]-N-benzhydrylpentanediamide
CID 155189842
[2-[[(3S,6S,10aS)-3-[[(2S)-5-amino-1-(benzylamino)-1,5-dioxopentan-2-yl]carbamoyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]-1H-indol-5-yl]methylphosphonic acid
CID 155528643
(2S)-2-[[(5S,8S,10aR)-5-amino-3-[7-[7-(2,6-dioxopiperidin-3-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-7-oxoheptanoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carbonyl]amino]-N-benzhydrylpentanediamide
CID 171853482

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(5S,8S,10aR)-5-amino-3-(2-cyclohexylacetyl)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carbonyl]amino]-N-[(4-methylsulfonylphenyl)methyl]pentanediamide?
The IUPAC name of (2S)-2-[[(5S,8S,10aR)-5-amino-3-(2-cyclohexylacetyl)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carbonyl]amino]-N-[(4-methylsulfonylphenyl)methyl]pentanediamide (CID 170209510) is (2S)-2-[[(5S,8S,10aR)-5-amino-3-(2-cyclohexylacetyl)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carbonyl]amino]-N-[(4-methylsulfonylphenyl)methyl]pentanediamide.
What is the SMILES notation for (2S)-2-[[(5S,8S,10aR)-5-amino-3-(2-cyclohexylacetyl)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carbonyl]amino]-N-[(4-methylsulfonylphenyl)methyl]pentanediamide?
The canonical SMILES for (2S)-2-[[(5S,8S,10aR)-5-amino-3-(2-cyclohexylacetyl)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carbonyl]amino]-N-[(4-methylsulfonylphenyl)methyl]pentanediamide is CS(=O)(=O)c1ccc(CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CC[C@@H]3CCN(C(=O)CC4CCCCC4)C[C@H](N)C(=O)N32)cc1.
What is the InChIKey of (2S)-2-[[(5S,8S,10aR)-5-amino-3-(2-cyclohexylacetyl)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carbonyl]amino]-N-[(4-methylsulfonylphenyl)methyl]pentanediamide?
The InChIKey is MVEOPBWUVPYMDB-DNZIZEQUSA-N. The full InChI is InChI=1S/C31H46N6O7S/c1-45(43,44)23-10-7-21(8-11-23)18-34-29(40)25(12-14-27(33)38)35-30(41)26-13-9-22-15-16-36(19-24(32)31(42)37(22)26)28(39)17-20-5-3-2-4-6-20/h7-8,10-11,20,22,24-26H,2-6,9,12-19,32H2,1H3,(H2,33,38)(H,34,40)(H,35,41)/t22-,24+,25+,26+/m1/s1.
What are the key properties of (2S)-2-[[(5S,8S,10aR)-5-amino-3-(2-cyclohexylacetyl)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carbonyl]amino]-N-[(4-methylsulfonylphenyl)methyl]pentanediamide?
(2S)-2-[[(5S,8S,10aR)-5-amino-3-(2-cyclohexylacetyl)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carbonyl]amino]-N-[(4-methylsulfonylphenyl)methyl]pentanediamide has a molecular weight of 646.81 g/mol, XLogP of 0.35, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(5S,8S,10aR)-5-amino-3-(2-cyclohexylacetyl)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carbonyl]amino]-N-[(4-methylsulfonylphenyl)methyl]pentanediamide is sourced from PubChem (CID 170209510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).