(2S)-N-[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]-4-(benzenesulfonyl)-1-(piperidine-4-carbonyl)piperazine-2-carboxamide

C26H39N5O5S — CID 7164924

IUPAC(2S)-N-[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]-4-(benzenesulfonyl)-1-(piperidine-4-carbonyl)piperazine-2-carboxamide
SMILESNC(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H]1CN(S(=O)(=O)c2ccccc2)CCN1C(=O)C1CCNCC1
InChIInChI=1S/C26H39N5O5S/c27-24(32)22(17-19-7-3-1-4-8-19)29-25(33)23-18-30(37(35,36)21-9-5-2-6-10-21)15-16-31(23)26(34)20-11-13-28-14-12-20/h2,5-6,9-10,19-20,22-23,28H,1,3-4,7-8,11-18H2,(H2,27,32)(H,29,33)/t22-,23-/m0/s1
InChIKeyWJUUZKBBKWWQDN-GOTSBHOMSA-N
MW533.70 g/mol
LogP0.83
Rot. Bonds8

About (2S)-N-[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]-4-(benzenesulfonyl)-1-(piperidine-4-carbonyl)piperazine-2-carboxamide

(2S)-N-[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]-4-(benzenesulfonyl)-1-(piperidine-4-carbonyl)piperazine-2-carboxamide (PubChem CID 7164924) has the molecular formula C26H39N5O5S and a molecular weight of 533.70 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]-4-(benzenesulfonyl)-1-(piperidine-4-carbonyl)piperazine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]-4-(benzenesulfonyl)-1-(piperidine-4-carbonyl)piperazine-2-carboxamide
PubChem CID7164924
Molecular FormulaC26H39N5O5S
Molecular Weight533.70 g/mol
Exact Mass533.27
IUPAC Name(2S)-N-[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]-4-(benzenesulfonyl)-1-(piperidine-4-carbonyl)piperazine-2-carboxamide
SMILESNC(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H]1CN(S(=O)(=O)c2ccccc2)CCN1C(=O)C1CCNCC1
InChIInChI=1S/C26H39N5O5S/c27-24(32)22(17-19-7-3-1-4-8-19)29-25(33)23-18-30(37(35,36)21-9-5-2-6-10-21)15-16-31(23)26(34)20-11-13-28-14-12-20/h2,5-6,9-10,19-20,22-23,28H,1,3-4,7-8,11-18H2,(H2,27,32)(H,29,33)/t22-,23-/m0/s1
InChIKeyWJUUZKBBKWWQDN-GOTSBHOMSA-N
XLogP0.83
TPSA141.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.70
LogP ≤ 50.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S)-N-[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]-4-(benzenesulfonyl)-1-(piperidine-4-carbonyl)piperazine-2-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

(2S)-1-acetyl-N-[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]-4-(benzenesulfonyl)piperazine-2-carboxamide
CID 11887590
3-N-(1-amino-3-cyclohexyl-1-oxopropan-2-yl)-1-N-phenyl-4-(piperidine-4-carbonyl)piperazine-1,3-dicarboxamide
CID 78455417
methyl (2R)-2-[[(2R)-4-(benzenesulfonyl)-1-(piperidine-4-carbonyl)piperazine-2-carbonyl]amino]propanoate
CID 7664036
methyl (2S)-2-[[(2R)-1-(benzenesulfonyl)-4-(piperidine-4-carbonyl)piperazine-2-carbonyl]amino]-3-cyclohexylpropanoate
CID 45361720
methyl (2S)-3-cyclohexyl-2-[[(2S)-4-(piperidine-4-carbonyl)-1-(thiophene-2-carbonyl)piperazine-2-carbonyl]amino]propanoate
CID 163161043
3-N-(1-amino-3-cyclohexyl-1-oxopropan-2-yl)-4-(morpholine-4-carbonyl)-1-N-phenylpiperazine-1,3-dicarboxamide
CID 78455411
(2R)-N-[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]-1,4-bis(methylsulfonyl)piperazine-2-carboxamide
CID 7164968
3-N-[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-(piperidine-4-carbonyl)-1-N-propan-2-ylpiperazine-1,3-dicarboxamide
CID 74451567
(3S)-3-N-[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]-1-N-phenyl-4-(thiophene-2-carbonyl)piperazine-1,3-dicarboxamide
CID 7164917
N-(1,7-diphenylheptan-4-yl)-1-(piperidine-4-carbonyl)piperidine-2-carboxamide
CID 18727492
methyl (2R)-2-[[(2R)-1-(cyclohexanecarbonyl)-4-(piperidine-4-carbonyl)piperazine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoate
CID 45361718
(2S)-N-[(2S)-1-amino-3-(2-methylphenyl)-1-oxopropan-2-yl]-1-(benzenesulfonyl)piperidine-2-carboxamide
CID 59428659

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]-4-(benzenesulfonyl)-1-(piperidine-4-carbonyl)piperazine-2-carboxamide?
The IUPAC name of (2S)-N-[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]-4-(benzenesulfonyl)-1-(piperidine-4-carbonyl)piperazine-2-carboxamide (CID 7164924) is (2S)-N-[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]-4-(benzenesulfonyl)-1-(piperidine-4-carbonyl)piperazine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]-4-(benzenesulfonyl)-1-(piperidine-4-carbonyl)piperazine-2-carboxamide?
The canonical SMILES for (2S)-N-[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]-4-(benzenesulfonyl)-1-(piperidine-4-carbonyl)piperazine-2-carboxamide is NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H]1CN(S(=O)(=O)c2ccccc2)CCN1C(=O)C1CCNCC1.
What is the InChIKey of (2S)-N-[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]-4-(benzenesulfonyl)-1-(piperidine-4-carbonyl)piperazine-2-carboxamide?
The InChIKey is WJUUZKBBKWWQDN-GOTSBHOMSA-N. The full InChI is InChI=1S/C26H39N5O5S/c27-24(32)22(17-19-7-3-1-4-8-19)29-25(33)23-18-30(37(35,36)21-9-5-2-6-10-21)15-16-31(23)26(34)20-11-13-28-14-12-20/h2,5-6,9-10,19-20,22-23,28H,1,3-4,7-8,11-18H2,(H2,27,32)(H,29,33)/t22-,23-/m0/s1.
What are the key properties of (2S)-N-[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]-4-(benzenesulfonyl)-1-(piperidine-4-carbonyl)piperazine-2-carboxamide?
(2S)-N-[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]-4-(benzenesulfonyl)-1-(piperidine-4-carbonyl)piperazine-2-carboxamide has a molecular weight of 533.70 g/mol, XLogP of 0.83, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]-4-(benzenesulfonyl)-1-(piperidine-4-carbonyl)piperazine-2-carboxamide is sourced from PubChem (CID 7164924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).