3-(aminomethyl)-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]benzamide

C37H44N6O4 — CID 10394326

IUPAC3-(aminomethyl)-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]benzamide
SMILESCN(C(=O)[C@@H](Cc1ccc2ccccc2c1)NC(=O)c1cccc(CN)c1)[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O
InChIInChI=1S/C37H44N6O4/c1-43(33(23-25-10-3-2-4-11-25)36(46)41-31(34(40)44)16-7-8-19-38)37(47)32(42-35(45)30-15-9-12-27(21-30)24-39)22-26-17-18-28-13-5-6-14-29(28)20-26/h2-6,9-15,17-18,20-21,31-33H,7-8,16,19,22-24,38-39H2,1H3,(H2,40,44)(H,41,46)(H,42,45)/t31-,32+,33+/m0/s1
InChIKeySXGGSHHBLHDNRB-WIHCDAFUSA-N
MW636.80 g/mol
LogP2.81
Rot. Bonds16

About 3-(aminomethyl)-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]benzamide

3-(aminomethyl)-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]benzamide (PubChem CID 10394326) has the molecular formula C37H44N6O4 and a molecular weight of 636.80 g/mol. Its IUPAC name is 3-(aminomethyl)-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]benzamide.

Molecular Properties

Compound Name3-(aminomethyl)-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]benzamide
PubChem CID10394326
Molecular FormulaC37H44N6O4
Molecular Weight636.80 g/mol
Exact Mass636.34
IUPAC Name3-(aminomethyl)-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]benzamide
SMILESCN(C(=O)[C@@H](Cc1ccc2ccccc2c1)NC(=O)c1cccc(CN)c1)[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O
InChIInChI=1S/C37H44N6O4/c1-43(33(23-25-10-3-2-4-11-25)36(46)41-31(34(40)44)16-7-8-19-38)37(47)32(42-35(45)30-15-9-12-27(21-30)24-39)22-26-17-18-28-13-5-6-14-29(28)20-26/h2-6,9-15,17-18,20-21,31-33H,7-8,16,19,22-24,38-39H2,1H3,(H2,40,44)(H,41,46)(H,42,45)/t31-,32+,33+/m0/s1
InChIKeySXGGSHHBLHDNRB-WIHCDAFUSA-N
XLogP2.81
TPSA173.64 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500636.80
LogP ≤ 52.81
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-(aminomethyl)-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]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-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]benzamide?
The IUPAC name of 3-(aminomethyl)-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]benzamide (CID 10394326) is 3-(aminomethyl)-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]benzamide.
What is the SMILES notation for 3-(aminomethyl)-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]benzamide?
The canonical SMILES for 3-(aminomethyl)-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]benzamide is CN(C(=O)[C@@H](Cc1ccc2ccccc2c1)NC(=O)c1cccc(CN)c1)[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O.
What is the InChIKey of 3-(aminomethyl)-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]benzamide?
The InChIKey is SXGGSHHBLHDNRB-WIHCDAFUSA-N. The full InChI is InChI=1S/C37H44N6O4/c1-43(33(23-25-10-3-2-4-11-25)36(46)41-31(34(40)44)16-7-8-19-38)37(47)32(42-35(45)30-15-9-12-27(21-30)24-39)22-26-17-18-28-13-5-6-14-29(28)20-26/h2-6,9-15,17-18,20-21,31-33H,7-8,16,19,22-24,38-39H2,1H3,(H2,40,44)(H,41,46)(H,42,45)/t31-,32+,33+/m0/s1.
What are the key properties of 3-(aminomethyl)-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]benzamide?
3-(aminomethyl)-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]benzamide has a molecular weight of 636.80 g/mol, XLogP of 2.81, 16 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-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]benzamide is sourced from PubChem (CID 10394326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).