(2S)-N-[(E,3S)-6-(4-benzylpiperazin-1-yl)-2,5-dimethyl-6-oxohex-4-en-3-yl]-N,3,3-trimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanamide

C38H57N5O3 — CID 11491127

IUPAC(2S)-N-[(E,3S)-6-(4-benzylpiperazin-1-yl)-2,5-dimethyl-6-oxohex-4-en-3-yl]-N,3,3-trimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanamide
SMILESCN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)N1CCN(Cc2ccccc2)CC1)C(C)C)C(C)(C)C)C(C)(C)c1ccccc1
InChIInChI=1S/C38H57N5O3/c1-27(2)31(25-28(3)35(45)43-23-21-42(22-24-43)26-29-17-13-11-14-18-29)41(10)36(46)33(37(4,5)6)40-34(44)32(39-9)38(7,8)30-19-15-12-16-20-30/h11-20,25,27,31-33,39H,21-24,26H2,1-10H3,(H,40,44)/b28-25+/t31-,32-,33-/m1/s1
InChIKeyCDBOWLBYGATSGT-CKONCYBQSA-N
MW631.91 g/mol
LogP4.86
Rot. Bonds12

About (2S)-N-[(E,3S)-6-(4-benzylpiperazin-1-yl)-2,5-dimethyl-6-oxohex-4-en-3-yl]-N,3,3-trimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanamide

(2S)-N-[(E,3S)-6-(4-benzylpiperazin-1-yl)-2,5-dimethyl-6-oxohex-4-en-3-yl]-N,3,3-trimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanamide (PubChem CID 11491127) has the molecular formula C38H57N5O3 and a molecular weight of 631.91 g/mol. Its IUPAC name is (2S)-N-[(E,3S)-6-(4-benzylpiperazin-1-yl)-2,5-dimethyl-6-oxohex-4-en-3-yl]-N,3,3-trimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanamide.

Molecular Properties

Compound Name(2S)-N-[(E,3S)-6-(4-benzylpiperazin-1-yl)-2,5-dimethyl-6-oxohex-4-en-3-yl]-N,3,3-trimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanamide
PubChem CID11491127
Molecular FormulaC38H57N5O3
Molecular Weight631.91 g/mol
Exact Mass631.45
IUPAC Name(2S)-N-[(E,3S)-6-(4-benzylpiperazin-1-yl)-2,5-dimethyl-6-oxohex-4-en-3-yl]-N,3,3-trimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanamide
SMILESCN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)N1CCN(Cc2ccccc2)CC1)C(C)C)C(C)(C)C)C(C)(C)c1ccccc1
InChIInChI=1S/C38H57N5O3/c1-27(2)31(25-28(3)35(45)43-23-21-42(22-24-43)26-29-17-13-11-14-18-29)41(10)36(46)33(37(4,5)6)40-34(44)32(39-9)38(7,8)30-19-15-12-16-20-30/h11-20,25,27,31-33,39H,21-24,26H2,1-10H3,(H,40,44)/b28-25+/t31-,32-,33-/m1/s1
InChIKeyCDBOWLBYGATSGT-CKONCYBQSA-N
XLogP4.86
TPSA84.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500631.91
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2S)-N-[(E,3S)-6-(4-benzylpiperazin-1-yl)-2,5-dimethyl-6-oxohex-4-en-3-yl]-N,3,3-trimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(E,3S)-6-(4-benzylpiperazin-1-yl)-2,5-dimethyl-6-oxohex-4-en-3-yl]-N,3,3-trimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanamide?
The IUPAC name of (2S)-N-[(E,3S)-6-(4-benzylpiperazin-1-yl)-2,5-dimethyl-6-oxohex-4-en-3-yl]-N,3,3-trimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanamide (CID 11491127) is (2S)-N-[(E,3S)-6-(4-benzylpiperazin-1-yl)-2,5-dimethyl-6-oxohex-4-en-3-yl]-N,3,3-trimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanamide.
What is the SMILES notation for (2S)-N-[(E,3S)-6-(4-benzylpiperazin-1-yl)-2,5-dimethyl-6-oxohex-4-en-3-yl]-N,3,3-trimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanamide?
The canonical SMILES for (2S)-N-[(E,3S)-6-(4-benzylpiperazin-1-yl)-2,5-dimethyl-6-oxohex-4-en-3-yl]-N,3,3-trimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanamide is CN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)N1CCN(Cc2ccccc2)CC1)C(C)C)C(C)(C)C)C(C)(C)c1ccccc1.
What is the InChIKey of (2S)-N-[(E,3S)-6-(4-benzylpiperazin-1-yl)-2,5-dimethyl-6-oxohex-4-en-3-yl]-N,3,3-trimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanamide?
The InChIKey is CDBOWLBYGATSGT-CKONCYBQSA-N. The full InChI is InChI=1S/C38H57N5O3/c1-27(2)31(25-28(3)35(45)43-23-21-42(22-24-43)26-29-17-13-11-14-18-29)41(10)36(46)33(37(4,5)6)40-34(44)32(39-9)38(7,8)30-19-15-12-16-20-30/h11-20,25,27,31-33,39H,21-24,26H2,1-10H3,(H,40,44)/b28-25+/t31-,32-,33-/m1/s1.
What are the key properties of (2S)-N-[(E,3S)-6-(4-benzylpiperazin-1-yl)-2,5-dimethyl-6-oxohex-4-en-3-yl]-N,3,3-trimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanamide?
(2S)-N-[(E,3S)-6-(4-benzylpiperazin-1-yl)-2,5-dimethyl-6-oxohex-4-en-3-yl]-N,3,3-trimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanamide has a molecular weight of 631.91 g/mol, XLogP of 4.86, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(E,3S)-6-(4-benzylpiperazin-1-yl)-2,5-dimethyl-6-oxohex-4-en-3-yl]-N,3,3-trimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanamide is sourced from PubChem (CID 11491127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).