3-(1-aminoethyl)-N-[(2R)-1-[[(2R)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N-methylbenzamide

C39H48N6O4 — CID 54352973

IUPAC3-(1-aminoethyl)-N-[(2R)-1-[[(2R)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N-methylbenzamide
SMILESCC(N)c1cccc(C(=O)N(C)[C@H](Cc2ccc3ccccc3c2)C(=O)N(C)[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCCN)C(N)=O)c1
InChIInChI=1S/C39H48N6O4/c1-26(41)30-16-11-17-32(25-30)38(48)45(3)35(24-28-19-20-29-14-7-8-15-31(29)22-28)39(49)44(2)34(23-27-12-5-4-6-13-27)37(47)43-33(36(42)46)18-9-10-21-40/h4-8,11-17,19-20,22,25-26,33-35H,9-10,18,21,23-24,40-41H2,1-3H3,(H2,42,46)(H,43,47)/t26?,33-,34+,35+/m0/s1
InChIKeyUHBRGKHRSCGEQV-IBRRUXKPSA-N
MW664.85 g/mol
LogP3.71
Rot. Bonds16

About 3-(1-aminoethyl)-N-[(2R)-1-[[(2R)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N-methylbenzamide

3-(1-aminoethyl)-N-[(2R)-1-[[(2R)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N-methylbenzamide (PubChem CID 54352973) has the molecular formula C39H48N6O4 and a molecular weight of 664.85 g/mol. Its IUPAC name is 3-(1-aminoethyl)-N-[(2R)-1-[[(2R)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N-methylbenzamide.

Molecular Properties

Compound Name3-(1-aminoethyl)-N-[(2R)-1-[[(2R)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N-methylbenzamide
PubChem CID54352973
Molecular FormulaC39H48N6O4
Molecular Weight664.85 g/mol
Exact Mass664.37
IUPAC Name3-(1-aminoethyl)-N-[(2R)-1-[[(2R)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N-methylbenzamide
SMILESCC(N)c1cccc(C(=O)N(C)[C@H](Cc2ccc3ccccc3c2)C(=O)N(C)[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCCN)C(N)=O)c1
InChIInChI=1S/C39H48N6O4/c1-26(41)30-16-11-17-32(25-30)38(48)45(3)35(24-28-19-20-29-14-7-8-15-31(29)22-28)39(49)44(2)34(23-27-12-5-4-6-13-27)37(47)43-33(36(42)46)18-9-10-21-40/h4-8,11-17,19-20,22,25-26,33-35H,9-10,18,21,23-24,40-41H2,1-3H3,(H2,42,46)(H,43,47)/t26?,33-,34+,35+/m0/s1
InChIKeyUHBRGKHRSCGEQV-IBRRUXKPSA-N
XLogP3.71
TPSA164.85 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500664.85
LogP ≤ 53.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-(1-aminoethyl)-N-[(2R)-1-[[(2R)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N-methylbenzamide with MolForge

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Related Compounds

3-(aminomethyl)-N-[1-[[1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]benzamide
CID 57046031
(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-6-aminohexanamide
CID 164614909
3-(aminomethyl)-N-[1-[[1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]benzamide
CID 57287064
3-(aminomethyl)-N-[(2R)-1-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]benzamide
CID 10791760
(2S)-6-acetamido-N,N-dimethyl-2-[[2-[methyl-[2-(methylamino)-3-naphthalen-2-ylpropanoyl]amino]-3-phenylpropanoyl]amino]hexanamide
CID 70292290
3-(1-aminoethyl)-N-[(2R)-3-(1-benzothiophen-3-yl)-1-[methyl-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-N-methylbenzamide
CID 54445860
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(3,5-dihydroxyphenyl)propanoyl]amino]-3-naphthalen-2-ylpropanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanamide
CID 25034055
(2S)-6-amino-2-[[2-[[(2R)-2-[[2-[4-(methylamino)butanoylamino]-3-naphthalen-2-ylpropanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]hexanamide
CID 163928544
(2S)-6-acetamido-2-[[(2R)-2-[[(2R)-2-amino-3-(4-phenylphenyl)propanoyl]-methylamino]-3-phenylpropanoyl]amino]hexanamide
CID 70293680
(2R)-7-amino-N-[(2R)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-2-(naphthalen-2-ylmethyl)heptanamide
CID 59081911
(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-aminopropanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]hexanamide
CID 125427538
6-amino-2-[[2-[[2-[[2-(2-aminopropanoylamino)-3-naphthalen-2-ylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]hexanamide
CID 77147260

Frequently Asked Questions

What is the IUPAC name of 3-(1-aminoethyl)-N-[(2R)-1-[[(2R)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N-methylbenzamide?
The IUPAC name of 3-(1-aminoethyl)-N-[(2R)-1-[[(2R)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N-methylbenzamide (CID 54352973) is 3-(1-aminoethyl)-N-[(2R)-1-[[(2R)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N-methylbenzamide.
What is the SMILES notation for 3-(1-aminoethyl)-N-[(2R)-1-[[(2R)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N-methylbenzamide?
The canonical SMILES for 3-(1-aminoethyl)-N-[(2R)-1-[[(2R)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N-methylbenzamide is CC(N)c1cccc(C(=O)N(C)[C@H](Cc2ccc3ccccc3c2)C(=O)N(C)[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCCN)C(N)=O)c1.
What is the InChIKey of 3-(1-aminoethyl)-N-[(2R)-1-[[(2R)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N-methylbenzamide?
The InChIKey is UHBRGKHRSCGEQV-IBRRUXKPSA-N. The full InChI is InChI=1S/C39H48N6O4/c1-26(41)30-16-11-17-32(25-30)38(48)45(3)35(24-28-19-20-29-14-7-8-15-31(29)22-28)39(49)44(2)34(23-27-12-5-4-6-13-27)37(47)43-33(36(42)46)18-9-10-21-40/h4-8,11-17,19-20,22,25-26,33-35H,9-10,18,21,23-24,40-41H2,1-3H3,(H2,42,46)(H,43,47)/t26?,33-,34+,35+/m0/s1.
What are the key properties of 3-(1-aminoethyl)-N-[(2R)-1-[[(2R)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N-methylbenzamide?
3-(1-aminoethyl)-N-[(2R)-1-[[(2R)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N-methylbenzamide has a molecular weight of 664.85 g/mol, XLogP of 3.71, 16 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-aminoethyl)-N-[(2R)-1-[[(2R)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N-methylbenzamide is sourced from PubChem (CID 54352973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).