1-[3-cyclohexyl-3-[2-(methylamino)propanoylamino]-2-oxopropyl]sulfonyl-N-(2,3-dihydro-1H-inden-1-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrole-6-carboxamide

C29H43N5O5S — CID 67280946

IUPAC1-[3-cyclohexyl-3-[2-(methylamino)propanoylamino]-2-oxopropyl]sulfonyl-N-(2,3-dihydro-1H-inden-1-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrole-6-carboxamide
SMILESCNC(C)C(=O)NC(C(=O)CS(=O)(=O)N1CCC2NCC(C(=O)NC3CCc4ccccc43)C21)C1CCCCC1
InChIInChI=1S/C29H43N5O5S/c1-18(30-2)28(36)33-26(20-9-4-3-5-10-20)25(35)17-40(38,39)34-15-14-24-27(34)22(16-31-24)29(37)32-23-13-12-19-8-6-7-11-21(19)23/h6-8,11,18,20,22-24,26-27,30-31H,3-5,9-10,12-17H2,1-2H3,(H,32,37)(H,33,36)
InChIKeySBPPNUCBYFLEPW-UHFFFAOYSA-N
MW573.76 g/mol
LogP1.02
Rot. Bonds10

About 1-[3-cyclohexyl-3-[2-(methylamino)propanoylamino]-2-oxopropyl]sulfonyl-N-(2,3-dihydro-1H-inden-1-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrole-6-carboxamide

1-[3-cyclohexyl-3-[2-(methylamino)propanoylamino]-2-oxopropyl]sulfonyl-N-(2,3-dihydro-1H-inden-1-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrole-6-carboxamide (PubChem CID 67280946) has the molecular formula C29H43N5O5S and a molecular weight of 573.76 g/mol. Its IUPAC name is 1-[3-cyclohexyl-3-[2-(methylamino)propanoylamino]-2-oxopropyl]sulfonyl-N-(2,3-dihydro-1H-inden-1-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrole-6-carboxamide.

Molecular Properties

Compound Name1-[3-cyclohexyl-3-[2-(methylamino)propanoylamino]-2-oxopropyl]sulfonyl-N-(2,3-dihydro-1H-inden-1-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrole-6-carboxamide
PubChem CID67280946
Molecular FormulaC29H43N5O5S
Molecular Weight573.76 g/mol
Exact Mass573.30
IUPAC Name1-[3-cyclohexyl-3-[2-(methylamino)propanoylamino]-2-oxopropyl]sulfonyl-N-(2,3-dihydro-1H-inden-1-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrole-6-carboxamide
SMILESCNC(C)C(=O)NC(C(=O)CS(=O)(=O)N1CCC2NCC(C(=O)NC3CCc4ccccc43)C21)C1CCCCC1
InChIInChI=1S/C29H43N5O5S/c1-18(30-2)28(36)33-26(20-9-4-3-5-10-20)25(35)17-40(38,39)34-15-14-24-27(34)22(16-31-24)29(37)32-23-13-12-19-8-6-7-11-21(19)23/h6-8,11,18,20,22-24,26-27,30-31H,3-5,9-10,12-17H2,1-2H3,(H,32,37)(H,33,36)
InChIKeySBPPNUCBYFLEPW-UHFFFAOYSA-N
XLogP1.02
TPSA136.71 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.76
LogP ≤ 51.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 1-[3-cyclohexyl-3-[2-(methylamino)propanoylamino]-2-oxopropyl]sulfonyl-N-(2,3-dihydro-1H-inden-1-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrole-6-carboxamide with MolForge

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Related Compounds

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
(2S)-1-[2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide
CID 134509592
(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide;hydrochloride
CID 131858992
2-N,6-N-bis[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrrolidin-3-yl]naphthalene-2,6-dicarboxamide
CID 44513774
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
4-[[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]carbamoyl]benzoic acid
CID 123471402
(2S)-1-[2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]pyrrolidine-2-carboxamide
CID 155215063
(2S)-1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-N-[(1R)-6-[4-[(5R)-5-[[(2S)-1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]pyrrolidine-2-carbonyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide
CID 175181769
(1S)-2-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-1,3-dihydroisoindole-1-carboxylic acid
CID 90040801
(2S,4S)-4-[benzyl(formyl)amino]-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide
CID 53234552
(2S,4R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-[2-[4-[[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]carbamoyl]cyclohexyl]-2-oxoethyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide
CID 58264189
(2S,4S)-1-[(2S)-2-cyclopropyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-[3-[4-[3-[(3S,5S)-1-[(2S)-2-cyclopropyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]oxypropyl]piperazin-1-yl]propoxy]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide
CID 137458488

Frequently Asked Questions

What is the IUPAC name of 1-[3-cyclohexyl-3-[2-(methylamino)propanoylamino]-2-oxopropyl]sulfonyl-N-(2,3-dihydro-1H-inden-1-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrole-6-carboxamide?
The IUPAC name of 1-[3-cyclohexyl-3-[2-(methylamino)propanoylamino]-2-oxopropyl]sulfonyl-N-(2,3-dihydro-1H-inden-1-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrole-6-carboxamide (CID 67280946) is 1-[3-cyclohexyl-3-[2-(methylamino)propanoylamino]-2-oxopropyl]sulfonyl-N-(2,3-dihydro-1H-inden-1-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrole-6-carboxamide.
What is the SMILES notation for 1-[3-cyclohexyl-3-[2-(methylamino)propanoylamino]-2-oxopropyl]sulfonyl-N-(2,3-dihydro-1H-inden-1-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrole-6-carboxamide?
The canonical SMILES for 1-[3-cyclohexyl-3-[2-(methylamino)propanoylamino]-2-oxopropyl]sulfonyl-N-(2,3-dihydro-1H-inden-1-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrole-6-carboxamide is CNC(C)C(=O)NC(C(=O)CS(=O)(=O)N1CCC2NCC(C(=O)NC3CCc4ccccc43)C21)C1CCCCC1.
What is the InChIKey of 1-[3-cyclohexyl-3-[2-(methylamino)propanoylamino]-2-oxopropyl]sulfonyl-N-(2,3-dihydro-1H-inden-1-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrole-6-carboxamide?
The InChIKey is SBPPNUCBYFLEPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H43N5O5S/c1-18(30-2)28(36)33-26(20-9-4-3-5-10-20)25(35)17-40(38,39)34-15-14-24-27(34)22(16-31-24)29(37)32-23-13-12-19-8-6-7-11-21(19)23/h6-8,11,18,20,22-24,26-27,30-31H,3-5,9-10,12-17H2,1-2H3,(H,32,37)(H,33,36).
What are the key properties of 1-[3-cyclohexyl-3-[2-(methylamino)propanoylamino]-2-oxopropyl]sulfonyl-N-(2,3-dihydro-1H-inden-1-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrole-6-carboxamide?
1-[3-cyclohexyl-3-[2-(methylamino)propanoylamino]-2-oxopropyl]sulfonyl-N-(2,3-dihydro-1H-inden-1-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrole-6-carboxamide has a molecular weight of 573.76 g/mol, XLogP of 1.02, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-cyclohexyl-3-[2-(methylamino)propanoylamino]-2-oxopropyl]sulfonyl-N-(2,3-dihydro-1H-inden-1-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrole-6-carboxamide is sourced from PubChem (CID 67280946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).