(E)-5-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-(dimethylamino)-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N,5-dimethylhex-2-enamide

C39H54N6O4 — CID 10100983

IUPAC(E)-5-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-(dimethylamino)-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N,5-dimethylhex-2-enamide
SMILESCN(C)C(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](Cc1ccc2ccccc2c1)N(C)C(=O)/C=C/CC(C)(C)N
InChIInChI=1S/C39H54N6O4/c1-39(2,41)23-14-20-35(46)44(5)34(27-29-21-22-30-17-10-11-18-31(30)25-29)38(49)45(6)33(26-28-15-8-7-9-16-28)36(47)42-32(19-12-13-24-40)37(48)43(3)4/h7-11,14-18,20-22,25,32-34H,12-13,19,23-24,26-27,40-41H2,1-6H3,(H,42,47)/b20-14+/t32-,33-,34-/m0/s1
InChIKeyCDQSFGJJZAMCMP-IMQGJPKGSA-N
MW670.90 g/mol
LogP3.66
Rot. Bonds17

About (E)-5-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-(dimethylamino)-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N,5-dimethylhex-2-enamide

(E)-5-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-(dimethylamino)-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N,5-dimethylhex-2-enamide (PubChem CID 10100983) has the molecular formula C39H54N6O4 and a molecular weight of 670.90 g/mol. Its IUPAC name is (E)-5-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-(dimethylamino)-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N,5-dimethylhex-2-enamide.

Molecular Properties

Compound Name(E)-5-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-(dimethylamino)-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N,5-dimethylhex-2-enamide
PubChem CID10100983
Molecular FormulaC39H54N6O4
Molecular Weight670.90 g/mol
Exact Mass670.42
IUPAC Name(E)-5-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-(dimethylamino)-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N,5-dimethylhex-2-enamide
SMILESCN(C)C(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](Cc1ccc2ccccc2c1)N(C)C(=O)/C=C/CC(C)(C)N
InChIInChI=1S/C39H54N6O4/c1-39(2,41)23-14-20-35(46)44(5)34(27-29-21-22-30-17-10-11-18-31(30)25-29)38(49)45(6)33(26-28-15-8-7-9-16-28)36(47)42-32(19-12-13-24-40)37(48)43(3)4/h7-11,14-18,20-22,25,32-34H,12-13,19,23-24,26-27,40-41H2,1-6H3,(H,42,47)/b20-14+/t32-,33-,34-/m0/s1
InChIKeyCDQSFGJJZAMCMP-IMQGJPKGSA-N
XLogP3.66
TPSA142.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500670.90
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (E)-5-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-(dimethylamino)-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N,5-dimethylhex-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-5-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-(dimethylamino)-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N,5-dimethylhex-2-enamide?
The IUPAC name of (E)-5-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-(dimethylamino)-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N,5-dimethylhex-2-enamide (CID 10100983) is (E)-5-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-(dimethylamino)-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N,5-dimethylhex-2-enamide.
What is the SMILES notation for (E)-5-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-(dimethylamino)-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N,5-dimethylhex-2-enamide?
The canonical SMILES for (E)-5-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-(dimethylamino)-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N,5-dimethylhex-2-enamide is CN(C)C(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](Cc1ccc2ccccc2c1)N(C)C(=O)/C=C/CC(C)(C)N.
What is the InChIKey of (E)-5-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-(dimethylamino)-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N,5-dimethylhex-2-enamide?
The InChIKey is CDQSFGJJZAMCMP-IMQGJPKGSA-N. The full InChI is InChI=1S/C39H54N6O4/c1-39(2,41)23-14-20-35(46)44(5)34(27-29-21-22-30-17-10-11-18-31(30)25-29)38(49)45(6)33(26-28-15-8-7-9-16-28)36(47)42-32(19-12-13-24-40)37(48)43(3)4/h7-11,14-18,20-22,25,32-34H,12-13,19,23-24,26-27,40-41H2,1-6H3,(H,42,47)/b20-14+/t32-,33-,34-/m0/s1.
What are the key properties of (E)-5-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-(dimethylamino)-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N,5-dimethylhex-2-enamide?
(E)-5-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-(dimethylamino)-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N,5-dimethylhex-2-enamide has a molecular weight of 670.90 g/mol, XLogP of 3.66, 17 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-(dimethylamino)-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N,5-dimethylhex-2-enamide is sourced from PubChem (CID 10100983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).