N-[(2S)-1-[[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-tert-butylpiperazine-1-carboxamide

C35H44N4O4S — CID 154572858

IUPACN-[(2S)-1-[[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-tert-butylpiperazine-1-carboxamide
SMILESCC(C)(C)N1CCN(C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](/C=C/S(=O)(=O)c2ccccc2)CCc2ccccc2)CC1
InChIInChI=1S/C35H44N4O4S/c1-35(2,3)39-24-22-38(23-25-39)34(41)37-32(27-29-15-9-5-10-16-29)33(40)36-30(20-19-28-13-7-4-8-14-28)21-26-44(42,43)31-17-11-6-12-18-31/h4-18,21,26,30,32H,19-20,22-25,27H2,1-3H3,(H,36,40)(H,37,41)/b26-21+/t30-,32-/m0/s1
InChIKeyCDMPPSLHBUXBLH-CEWMFVNZSA-N
MW616.83 g/mol
LogP4.83
Rot. Bonds11

About N-[(2S)-1-[[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-tert-butylpiperazine-1-carboxamide

N-[(2S)-1-[[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-tert-butylpiperazine-1-carboxamide (PubChem CID 154572858) has the molecular formula C35H44N4O4S and a molecular weight of 616.83 g/mol. Its IUPAC name is N-[(2S)-1-[[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-tert-butylpiperazine-1-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-tert-butylpiperazine-1-carboxamide
PubChem CID154572858
Molecular FormulaC35H44N4O4S
Molecular Weight616.83 g/mol
Exact Mass616.31
IUPAC NameN-[(2S)-1-[[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-tert-butylpiperazine-1-carboxamide
SMILESCC(C)(C)N1CCN(C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](/C=C/S(=O)(=O)c2ccccc2)CCc2ccccc2)CC1
InChIInChI=1S/C35H44N4O4S/c1-35(2,3)39-24-22-38(23-25-39)34(41)37-32(27-29-15-9-5-10-16-29)33(40)36-30(20-19-28-13-7-4-8-14-28)21-26-44(42,43)31-17-11-6-12-18-31/h4-18,21,26,30,32H,19-20,22-25,27H2,1-3H3,(H,36,40)(H,37,41)/b26-21+/t30-,32-/m0/s1
InChIKeyCDMPPSLHBUXBLH-CEWMFVNZSA-N
XLogP4.83
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.83
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-tert-butylpiperazine-1-carboxamide?
The IUPAC name of N-[(2S)-1-[[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-tert-butylpiperazine-1-carboxamide (CID 154572858) is N-[(2S)-1-[[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-tert-butylpiperazine-1-carboxamide.
What is the SMILES notation for N-[(2S)-1-[[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-tert-butylpiperazine-1-carboxamide?
The canonical SMILES for N-[(2S)-1-[[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-tert-butylpiperazine-1-carboxamide is CC(C)(C)N1CCN(C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](/C=C/S(=O)(=O)c2ccccc2)CCc2ccccc2)CC1.
What is the InChIKey of N-[(2S)-1-[[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-tert-butylpiperazine-1-carboxamide?
The InChIKey is CDMPPSLHBUXBLH-CEWMFVNZSA-N. The full InChI is InChI=1S/C35H44N4O4S/c1-35(2,3)39-24-22-38(23-25-39)34(41)37-32(27-29-15-9-5-10-16-29)33(40)36-30(20-19-28-13-7-4-8-14-28)21-26-44(42,43)31-17-11-6-12-18-31/h4-18,21,26,30,32H,19-20,22-25,27H2,1-3H3,(H,36,40)(H,37,41)/b26-21+/t30-,32-/m0/s1.
What are the key properties of N-[(2S)-1-[[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-tert-butylpiperazine-1-carboxamide?
N-[(2S)-1-[[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-tert-butylpiperazine-1-carboxamide has a molecular weight of 616.83 g/mol, XLogP of 4.83, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-tert-butylpiperazine-1-carboxamide is sourced from PubChem (CID 154572858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).