(2S)-N-[(1S)-2-[(3aR,7aS)-6-[2-[3-(ethenylsulfonylamino)phenyl]ethyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide

C29H45N5O4S — CID 58491563

IUPAC(2S)-N-[(1S)-2-[(3aR,7aS)-6-[2-[3-(ethenylsulfonylamino)phenyl]ethyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide
SMILESC=CS(=O)(=O)Nc1cccc(CCN2CC[C@@H]3CCN(C(=O)[C@@H](NC(=O)[C@H](C)NC)C4CCCCC4)[C@@H]3C2)c1
InChIInChI=1S/C29H45N5O4S/c1-4-39(37,38)32-25-12-8-9-22(19-25)13-16-33-17-14-23-15-18-34(26(23)20-33)29(36)27(24-10-6-5-7-11-24)31-28(35)21(2)30-3/h4,8-9,12,19,21,23-24,26-27,30,32H,1,5-7,10-11,13-18,20H2,2-3H3,(H,31,35)/t21-,23+,26+,27-/m0/s1
InChIKeyYGWWGWXJXUCFBS-MMETVNMOSA-N
MW559.78 g/mol
LogP2.71
Rot. Bonds11

About (2S)-N-[(1S)-2-[(3aR,7aS)-6-[2-[3-(ethenylsulfonylamino)phenyl]ethyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide

(2S)-N-[(1S)-2-[(3aR,7aS)-6-[2-[3-(ethenylsulfonylamino)phenyl]ethyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide (PubChem CID 58491563) has the molecular formula C29H45N5O4S and a molecular weight of 559.78 g/mol. Its IUPAC name is (2S)-N-[(1S)-2-[(3aR,7aS)-6-[2-[3-(ethenylsulfonylamino)phenyl]ethyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide.

Molecular Properties

Compound Name(2S)-N-[(1S)-2-[(3aR,7aS)-6-[2-[3-(ethenylsulfonylamino)phenyl]ethyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide
PubChem CID58491563
Molecular FormulaC29H45N5O4S
Molecular Weight559.78 g/mol
Exact Mass559.32
IUPAC Name(2S)-N-[(1S)-2-[(3aR,7aS)-6-[2-[3-(ethenylsulfonylamino)phenyl]ethyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide
SMILESC=CS(=O)(=O)Nc1cccc(CCN2CC[C@@H]3CCN(C(=O)[C@@H](NC(=O)[C@H](C)NC)C4CCCCC4)[C@@H]3C2)c1
InChIInChI=1S/C29H45N5O4S/c1-4-39(37,38)32-25-12-8-9-22(19-25)13-16-33-17-14-23-15-18-34(26(23)20-33)29(36)27(24-10-6-5-7-11-24)31-28(35)21(2)30-3/h4,8-9,12,19,21,23-24,26-27,30,32H,1,5-7,10-11,13-18,20H2,2-3H3,(H,31,35)/t21-,23+,26+,27-/m0/s1
InChIKeyYGWWGWXJXUCFBS-MMETVNMOSA-N
XLogP2.71
TPSA110.85 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.78
LogP ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S)-N-[(1S)-2-[(3aR,7aS)-6-[2-[3-(ethenylsulfonylamino)phenyl]ethyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide with MolForge

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Related Compounds

N-[(1S)-2-[(3aR,7aS)-6-[2-[3-(trifluoromethoxy)phenyl]ethyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide
CID 68927657
(2S)-N-[1-[(3aR,7aS)-6-(2-phenylethyl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide
CID 71002009
4-[2-[2-[2-[2-[4-[2-[1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl]ethyl]phenoxy]ethoxy]ethoxy]ethoxy]ethylamino]benzamide
CID 142742947
(2S)-N-[(1S)-2-[(3aR,7aS)-6-(2-phenylethyl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-1-cyclohexylethyl]-2-(methylamino)propanamide
CID 167077695
(2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[[(3S)-1-(2-phenylethyl)azepan-3-yl]amino]ethyl]-2-(methylamino)propanamide
CID 57401193
(2R)-N-[(1S)-2-[(3aR,7aS)-7-oxo-6-(2-phenylethyl)-2,3,3a,4,5,7a-hexahydropyrrolo[2,3-c]pyridin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide
CID 11525646
(2S)-N-[(1S)-1-cyclohexyl-2-[methyl-[(3S)-1-(2-phenylethyl)piperidin-3-yl]amino]-2-oxoethyl]-2-(methylamino)propanamide
CID 57395974
tert-butyl N-[(2S)-1-[[(1S)-2-[(3aR,7aS)-6-[2-(4-hydroxyphenyl)ethyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
CID 126511537
(2S)-N-[(1S)-2-[(3aR,7aS)-6-[2-[4-[2-[2-[2-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]phenyl]ethyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide
CID 165371007
(3S)-4-[(3aR,7aS)-6-(2-phenylethyl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-3-cyclohexyl-2-ethyl-2-(methylamino)-4-oxobutanamide
CID 140529602
N-[1-cyclohexyl-2-oxo-2-[7-(2-phenylethyl)-2,3,3a,4,5,6-hexahydropyrrolo[2,3-c]azepin-1-yl]ethyl]-2-(methylamino)propanamide
CID 67109365
N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[2-[2-[2-[4-[2-[1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl]ethyl]phenoxy]ethoxy]ethoxy]ethylamino]benzamide
CID 126511548

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-2-[(3aR,7aS)-6-[2-[3-(ethenylsulfonylamino)phenyl]ethyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide?
The IUPAC name of (2S)-N-[(1S)-2-[(3aR,7aS)-6-[2-[3-(ethenylsulfonylamino)phenyl]ethyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide (CID 58491563) is (2S)-N-[(1S)-2-[(3aR,7aS)-6-[2-[3-(ethenylsulfonylamino)phenyl]ethyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide.
What is the SMILES notation for (2S)-N-[(1S)-2-[(3aR,7aS)-6-[2-[3-(ethenylsulfonylamino)phenyl]ethyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide?
The canonical SMILES for (2S)-N-[(1S)-2-[(3aR,7aS)-6-[2-[3-(ethenylsulfonylamino)phenyl]ethyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide is C=CS(=O)(=O)Nc1cccc(CCN2CC[C@@H]3CCN(C(=O)[C@@H](NC(=O)[C@H](C)NC)C4CCCCC4)[C@@H]3C2)c1.
What is the InChIKey of (2S)-N-[(1S)-2-[(3aR,7aS)-6-[2-[3-(ethenylsulfonylamino)phenyl]ethyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide?
The InChIKey is YGWWGWXJXUCFBS-MMETVNMOSA-N. The full InChI is InChI=1S/C29H45N5O4S/c1-4-39(37,38)32-25-12-8-9-22(19-25)13-16-33-17-14-23-15-18-34(26(23)20-33)29(36)27(24-10-6-5-7-11-24)31-28(35)21(2)30-3/h4,8-9,12,19,21,23-24,26-27,30,32H,1,5-7,10-11,13-18,20H2,2-3H3,(H,31,35)/t21-,23+,26+,27-/m0/s1.
What are the key properties of (2S)-N-[(1S)-2-[(3aR,7aS)-6-[2-[3-(ethenylsulfonylamino)phenyl]ethyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide?
(2S)-N-[(1S)-2-[(3aR,7aS)-6-[2-[3-(ethenylsulfonylamino)phenyl]ethyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide has a molecular weight of 559.78 g/mol, XLogP of 2.71, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1S)-2-[(3aR,7aS)-6-[2-[3-(ethenylsulfonylamino)phenyl]ethyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide is sourced from PubChem (CID 58491563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).