methyl 2-[[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-6-carbonyl]amino]-3-phenylpropanoate

C30H45N5O7S — CID 67280917

IUPACmethyl 2-[[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-6-carbonyl]amino]-3-phenylpropanoate
SMILESCNC(C)C(=O)NC(C(=O)N1CCC2C1C(C(=O)NC(Cc1ccccc1)C(=O)OC)CN2S(C)(=O)=O)C1CCCCC1
InChIInChI=1S/C30H45N5O7S/c1-19(31-2)27(36)33-25(21-13-9-6-10-14-21)29(38)34-16-15-24-26(34)22(18-35(24)43(4,40)41)28(37)32-23(30(39)42-3)17-20-11-7-5-8-12-20/h5,7-8,11-12,19,21-26,31H,6,9-10,13-18H2,1-4H3,(H,32,37)(H,33,36)
InChIKeyIWBBRRWCMGZNQR-UHFFFAOYSA-N
MW619.79 g/mol
LogP0.42
Rot. Bonds11

About methyl 2-[[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-6-carbonyl]amino]-3-phenylpropanoate

methyl 2-[[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-6-carbonyl]amino]-3-phenylpropanoate (PubChem CID 67280917) has the molecular formula C30H45N5O7S and a molecular weight of 619.79 g/mol. Its IUPAC name is methyl 2-[[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-6-carbonyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl 2-[[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-6-carbonyl]amino]-3-phenylpropanoate
PubChem CID67280917
Molecular FormulaC30H45N5O7S
Molecular Weight619.79 g/mol
Exact Mass619.30
IUPAC Namemethyl 2-[[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-6-carbonyl]amino]-3-phenylpropanoate
SMILESCNC(C)C(=O)NC(C(=O)N1CCC2C1C(C(=O)NC(Cc1ccccc1)C(=O)OC)CN2S(C)(=O)=O)C1CCCCC1
InChIInChI=1S/C30H45N5O7S/c1-19(31-2)27(36)33-25(21-13-9-6-10-14-21)29(38)34-16-15-24-26(34)22(18-35(24)43(4,40)41)28(37)32-23(30(39)42-3)17-20-11-7-5-8-12-20/h5,7-8,11-12,19,21-26,31H,6,9-10,13-18H2,1-4H3,(H,32,37)(H,33,36)
InChIKeyIWBBRRWCMGZNQR-UHFFFAOYSA-N
XLogP0.42
TPSA154.22 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500619.79
LogP ≤ 50.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze methyl 2-[[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-6-carbonyl]amino]-3-phenylpropanoate with MolForge

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Related Compounds

(6R)-1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-6-carboxylic acid
CID 118913925
N-cyclohexyl-1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-6-carboxamide
CID 67280915
benzyl N-[1-[[1-cyclohexyl-2-[4-methylsulfonyl-6-(1-phenylethylcarbamoyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
CID 67282662
N-[1-cyclohexyl-2-oxo-2-(6-phenylmethoxy-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl)ethyl]-2-(methylamino)propanamide
CID 75288174
1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-N-phenyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrole-6-carboxamide
CID 75300934
1-[2-cyclohexyl-2-[2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-methylamino]propanoylamino]acetyl]-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-6-carboxylic acid
CID 90737588
(2R)-N-[(1S)-2-[(3aR,6S,6aR)-6-(3,3-diphenylpropanoyl)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1-cyclohexyl-2-oxoethyl]-2-methylbutanamide;(2R)-N-[(1S)-2-[(3aR,6S,6aR)-6-[3-(4-methylphenyl)propanoyl]-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1-cyclohexyl-2-oxoethyl]-2-methylbutanamide;(2R)-N-[(1S)-2-[(3aR,6S,6aR)-4-methylsulfonyl-6-(3-phenylpropanoyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1-cyclohexyl-2-oxoethyl]-2-methylbutanamide;(2R)-N-[(1S)-2-[(3aR,6S,6aR)-4-methylsulfonyl-6-[2-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1-cyclohexyl-2-oxoethyl]-2-methylbutanamide
CID 158143991
(3aR,6S,6aR)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-methylsulfonyl-N-quinolin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-6-carboxamide
CID 67478002
(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)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-2-cyclohexylacetyl]-N-[(2S)-1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide
CID 172897822
benzyl (3aR,6S,6aR)-1-[(2S,3R)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-prop-2-ynoxybutanoyl]-6-(phenylcarbamoyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate
CID 88586513
(2R)-N-[(1S)-2-[(3aR,6R,6aR)-6-(6-fluoro-1H-indol-3-yl)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1-cyclohexyl-2-oxoethyl]-2-methylbutanamide
CID 58446132

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-6-carbonyl]amino]-3-phenylpropanoate?
The IUPAC name of methyl 2-[[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-6-carbonyl]amino]-3-phenylpropanoate (CID 67280917) is methyl 2-[[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-6-carbonyl]amino]-3-phenylpropanoate.
What is the SMILES notation for methyl 2-[[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-6-carbonyl]amino]-3-phenylpropanoate?
The canonical SMILES for methyl 2-[[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-6-carbonyl]amino]-3-phenylpropanoate is CNC(C)C(=O)NC(C(=O)N1CCC2C1C(C(=O)NC(Cc1ccccc1)C(=O)OC)CN2S(C)(=O)=O)C1CCCCC1.
What is the InChIKey of methyl 2-[[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-6-carbonyl]amino]-3-phenylpropanoate?
The InChIKey is IWBBRRWCMGZNQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H45N5O7S/c1-19(31-2)27(36)33-25(21-13-9-6-10-14-21)29(38)34-16-15-24-26(34)22(18-35(24)43(4,40)41)28(37)32-23(30(39)42-3)17-20-11-7-5-8-12-20/h5,7-8,11-12,19,21-26,31H,6,9-10,13-18H2,1-4H3,(H,32,37)(H,33,36).
What are the key properties of methyl 2-[[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-6-carbonyl]amino]-3-phenylpropanoate?
methyl 2-[[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-6-carbonyl]amino]-3-phenylpropanoate has a molecular weight of 619.79 g/mol, XLogP of 0.42, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-6-carbonyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 67280917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).