(2S)-2-[[4-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(naphthalen-2-ylmethoxy)benzoyl]amino]-4-phenylbutanoic acid

C39H36N4O5 — CID 70685873

IUPAC(2S)-2-[[4-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(naphthalen-2-ylmethoxy)benzoyl]amino]-4-phenylbutanoic acid
SMILESN[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccc(C(=O)N[C@@H](CCc2ccccc2)C(=O)O)cc1OCc1ccc2ccccc2c1
InChIInChI=1S/C39H36N4O5/c40-32(21-30-23-41-33-13-7-6-12-31(30)33)38(45)42-34-19-17-29(37(44)43-35(39(46)47)18-15-25-8-2-1-3-9-25)22-36(34)48-24-26-14-16-27-10-4-5-11-28(27)20-26/h1-14,16-17,19-20,22-23,32,35,41H,15,18,21,24,40H2,(H,42,45)(H,43,44)(H,46,47)/t32-,35-/m0/s1
InChIKeyKGNBGHPMHTYQBO-SHUZPENHSA-N
MW640.74 g/mol
LogP6.22
Rot. Bonds13

About (2S)-2-[[4-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(naphthalen-2-ylmethoxy)benzoyl]amino]-4-phenylbutanoic acid

(2S)-2-[[4-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(naphthalen-2-ylmethoxy)benzoyl]amino]-4-phenylbutanoic acid (PubChem CID 70685873) has the molecular formula C39H36N4O5 and a molecular weight of 640.74 g/mol. Its IUPAC name is (2S)-2-[[4-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(naphthalen-2-ylmethoxy)benzoyl]amino]-4-phenylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(naphthalen-2-ylmethoxy)benzoyl]amino]-4-phenylbutanoic acid
PubChem CID70685873
Molecular FormulaC39H36N4O5
Molecular Weight640.74 g/mol
Exact Mass640.27
IUPAC Name(2S)-2-[[4-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(naphthalen-2-ylmethoxy)benzoyl]amino]-4-phenylbutanoic acid
SMILESN[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccc(C(=O)N[C@@H](CCc2ccccc2)C(=O)O)cc1OCc1ccc2ccccc2c1
InChIInChI=1S/C39H36N4O5/c40-32(21-30-23-41-33-13-7-6-12-31(30)33)38(45)42-34-19-17-29(37(44)43-35(39(46)47)18-15-25-8-2-1-3-9-25)22-36(34)48-24-26-14-16-27-10-4-5-11-28(27)20-26/h1-14,16-17,19-20,22-23,32,35,41H,15,18,21,24,40H2,(H,42,45)(H,43,44)(H,46,47)/t32-,35-/m0/s1
InChIKeyKGNBGHPMHTYQBO-SHUZPENHSA-N
XLogP6.22
TPSA146.54 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.74
LogP ≤ 56.22
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(naphthalen-2-ylmethoxy)benzoyl]amino]-4-phenylbutanoic acid?
The IUPAC name of (2S)-2-[[4-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(naphthalen-2-ylmethoxy)benzoyl]amino]-4-phenylbutanoic acid (CID 70685873) is (2S)-2-[[4-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(naphthalen-2-ylmethoxy)benzoyl]amino]-4-phenylbutanoic acid.
What is the SMILES notation for (2S)-2-[[4-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(naphthalen-2-ylmethoxy)benzoyl]amino]-4-phenylbutanoic acid?
The canonical SMILES for (2S)-2-[[4-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(naphthalen-2-ylmethoxy)benzoyl]amino]-4-phenylbutanoic acid is N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccc(C(=O)N[C@@H](CCc2ccccc2)C(=O)O)cc1OCc1ccc2ccccc2c1.
What is the InChIKey of (2S)-2-[[4-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(naphthalen-2-ylmethoxy)benzoyl]amino]-4-phenylbutanoic acid?
The InChIKey is KGNBGHPMHTYQBO-SHUZPENHSA-N. The full InChI is InChI=1S/C39H36N4O5/c40-32(21-30-23-41-33-13-7-6-12-31(30)33)38(45)42-34-19-17-29(37(44)43-35(39(46)47)18-15-25-8-2-1-3-9-25)22-36(34)48-24-26-14-16-27-10-4-5-11-28(27)20-26/h1-14,16-17,19-20,22-23,32,35,41H,15,18,21,24,40H2,(H,42,45)(H,43,44)(H,46,47)/t32-,35-/m0/s1.
What are the key properties of (2S)-2-[[4-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(naphthalen-2-ylmethoxy)benzoyl]amino]-4-phenylbutanoic acid?
(2S)-2-[[4-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(naphthalen-2-ylmethoxy)benzoyl]amino]-4-phenylbutanoic acid has a molecular weight of 640.74 g/mol, XLogP of 6.22, 13 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(naphthalen-2-ylmethoxy)benzoyl]amino]-4-phenylbutanoic acid is sourced from PubChem (CID 70685873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).