N-[(2S)-1-[[(3S)-1-(benzenesulfonyl)-5-phenylpentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]piperazine-1-carboxamide

C28H40N4O4S — CID 23585968

IUPACN-[(2S)-1-[[(3S)-1-(benzenesulfonyl)-5-phenylpentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]piperazine-1-carboxamide
SMILESCC(C)C[C@H](NC(=O)N1CCNCC1)C(=O)N[C@@H](CCc1ccccc1)CCS(=O)(=O)c1ccccc1
InChIInChI=1S/C28H40N4O4S/c1-22(2)21-26(31-28(34)32-18-16-29-17-19-32)27(33)30-24(14-13-23-9-5-3-6-10-23)15-20-37(35,36)25-11-7-4-8-12-25/h3-12,22,24,26,29H,13-21H2,1-2H3,(H,30,33)(H,31,34)/t24-,26-/m0/s1
InChIKeyGZQYXFWTRHRNKT-AHWVRZQESA-N
MW528.72 g/mol
LogP3.00
Rot. Bonds12

About N-[(2S)-1-[[(3S)-1-(benzenesulfonyl)-5-phenylpentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]piperazine-1-carboxamide

N-[(2S)-1-[[(3S)-1-(benzenesulfonyl)-5-phenylpentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]piperazine-1-carboxamide (PubChem CID 23585968) has the molecular formula C28H40N4O4S and a molecular weight of 528.72 g/mol. Its IUPAC name is N-[(2S)-1-[[(3S)-1-(benzenesulfonyl)-5-phenylpentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[[(3S)-1-(benzenesulfonyl)-5-phenylpentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]piperazine-1-carboxamide
PubChem CID23585968
Molecular FormulaC28H40N4O4S
Molecular Weight528.72 g/mol
Exact Mass528.28
IUPAC NameN-[(2S)-1-[[(3S)-1-(benzenesulfonyl)-5-phenylpentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]piperazine-1-carboxamide
SMILESCC(C)C[C@H](NC(=O)N1CCNCC1)C(=O)N[C@@H](CCc1ccccc1)CCS(=O)(=O)c1ccccc1
InChIInChI=1S/C28H40N4O4S/c1-22(2)21-26(31-28(34)32-18-16-29-17-19-32)27(33)30-24(14-13-23-9-5-3-6-10-23)15-20-37(35,36)25-11-7-4-8-12-25/h3-12,22,24,26,29H,13-21H2,1-2H3,(H,30,33)(H,31,34)/t24-,26-/m0/s1
InChIKeyGZQYXFWTRHRNKT-AHWVRZQESA-N
XLogP3.00
TPSA107.61 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.72
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(3S)-1-(benzenesulfonyl)-5-phenylpentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]piperazine-1-carboxamide?
The IUPAC name of N-[(2S)-1-[[(3S)-1-(benzenesulfonyl)-5-phenylpentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]piperazine-1-carboxamide (CID 23585968) is N-[(2S)-1-[[(3S)-1-(benzenesulfonyl)-5-phenylpentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]piperazine-1-carboxamide.
What is the SMILES notation for N-[(2S)-1-[[(3S)-1-(benzenesulfonyl)-5-phenylpentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]piperazine-1-carboxamide?
The canonical SMILES for N-[(2S)-1-[[(3S)-1-(benzenesulfonyl)-5-phenylpentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]piperazine-1-carboxamide is CC(C)C[C@H](NC(=O)N1CCNCC1)C(=O)N[C@@H](CCc1ccccc1)CCS(=O)(=O)c1ccccc1.
What is the InChIKey of N-[(2S)-1-[[(3S)-1-(benzenesulfonyl)-5-phenylpentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]piperazine-1-carboxamide?
The InChIKey is GZQYXFWTRHRNKT-AHWVRZQESA-N. The full InChI is InChI=1S/C28H40N4O4S/c1-22(2)21-26(31-28(34)32-18-16-29-17-19-32)27(33)30-24(14-13-23-9-5-3-6-10-23)15-20-37(35,36)25-11-7-4-8-12-25/h3-12,22,24,26,29H,13-21H2,1-2H3,(H,30,33)(H,31,34)/t24-,26-/m0/s1.
What are the key properties of N-[(2S)-1-[[(3S)-1-(benzenesulfonyl)-5-phenylpentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]piperazine-1-carboxamide?
N-[(2S)-1-[[(3S)-1-(benzenesulfonyl)-5-phenylpentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]piperazine-1-carboxamide has a molecular weight of 528.72 g/mol, XLogP of 3.00, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[(3S)-1-(benzenesulfonyl)-5-phenylpentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]piperazine-1-carboxamide is sourced from PubChem (CID 23585968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).