(2S)-2,5-diamino-N-[(2S)-4-(naphthalen-2-ylamino)-4-oxo-1-(4-phenylmethoxyphenyl)butan-2-yl]pentanamide

C32H36N4O3 — CID 170783522

IUPAC(2S)-2,5-diamino-N-[(2S)-4-(naphthalen-2-ylamino)-4-oxo-1-(4-phenylmethoxyphenyl)butan-2-yl]pentanamide
SMILESNCCC[C@H](N)C(=O)N[C@H](CC(=O)Nc1ccc2ccccc2c1)Cc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C32H36N4O3/c33-18-6-11-30(34)32(38)36-28(21-31(37)35-27-15-14-25-9-4-5-10-26(25)20-27)19-23-12-16-29(17-13-23)39-22-24-7-2-1-3-8-24/h1-5,7-10,12-17,20,28,30H,6,11,18-19,21-22,33-34H2,(H,35,37)(H,36,38)/t28-,30-/m0/s1
InChIKeyKDMPAHSBWLHEOJ-JDXGNMNLSA-N
MW524.67 g/mol
LogP4.54
Rot. Bonds13

About (2S)-2,5-diamino-N-[(2S)-4-(naphthalen-2-ylamino)-4-oxo-1-(4-phenylmethoxyphenyl)butan-2-yl]pentanamide

(2S)-2,5-diamino-N-[(2S)-4-(naphthalen-2-ylamino)-4-oxo-1-(4-phenylmethoxyphenyl)butan-2-yl]pentanamide (PubChem CID 170783522) has the molecular formula C32H36N4O3 and a molecular weight of 524.67 g/mol. Its IUPAC name is (2S)-2,5-diamino-N-[(2S)-4-(naphthalen-2-ylamino)-4-oxo-1-(4-phenylmethoxyphenyl)butan-2-yl]pentanamide.

Molecular Properties

Compound Name(2S)-2,5-diamino-N-[(2S)-4-(naphthalen-2-ylamino)-4-oxo-1-(4-phenylmethoxyphenyl)butan-2-yl]pentanamide
PubChem CID170783522
Molecular FormulaC32H36N4O3
Molecular Weight524.67 g/mol
Exact Mass524.28
IUPAC Name(2S)-2,5-diamino-N-[(2S)-4-(naphthalen-2-ylamino)-4-oxo-1-(4-phenylmethoxyphenyl)butan-2-yl]pentanamide
SMILESNCCC[C@H](N)C(=O)N[C@H](CC(=O)Nc1ccc2ccccc2c1)Cc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C32H36N4O3/c33-18-6-11-30(34)32(38)36-28(21-31(37)35-27-15-14-25-9-4-5-10-26(25)20-27)19-23-12-16-29(17-13-23)39-22-24-7-2-1-3-8-24/h1-5,7-10,12-17,20,28,30H,6,11,18-19,21-22,33-34H2,(H,35,37)(H,36,38)/t28-,30-/m0/s1
InChIKeyKDMPAHSBWLHEOJ-JDXGNMNLSA-N
XLogP4.54
TPSA119.47 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.67
LogP ≤ 54.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2,5-diamino-N-[(2S)-1-naphthalen-2-yl-4-(naphthalen-2-ylamino)-4-oxobutan-2-yl]pentanamide
CID 170783507
(2S)-2,5-diamino-N-[(2S)-1-(4-tert-butylphenyl)-4-(naphthalen-2-ylamino)-4-oxobutan-2-yl]pentanamide
CID 170783524
carbonic acid;(2S)-2,5-diamino-N-naphthalen-2-ylpentanamide
CID 90473324
(2S)-2,5-diamino-N-(1,3-diphenylpropan-2-yl)pentanamide
CID 155539641
N-naphthalen-2-yl-2-(4-phenylmethoxyanilino)acetamide
CID 54821756
2-naphthalen-2-yloxy-N-(4-phenylmethoxyphenyl)acetamide
CID 1352449
2-amino-N-naphthalen-2-yl-3-phenylpropanamide
CID 577793
bis(2-aminoethyl)-[(4S)-4-amino-5-[[(2S)-1-(naphthalen-2-ylamino)-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentyl]-methylazanium;chloride;trihydrochloride
CID 173379990
naphthalen-2-yl (2S)-5-amino-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]pentanoate;2,2,2-trifluoroacetic acid
CID 20662291
(2S)-5-amino-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-methylamino]-N-naphthalen-2-ylpentanamide
CID 67565119
[2-[2-[2-[[1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]pent-4-enoylamino]-3-(naphthalen-2-ylamino)-3-oxopropyl] hept-6-enoate
CID 4151074
benzyl N-[2-[[2-[[(2S)-1-(naphthalen-2-ylamino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate
CID 95566021

Frequently Asked Questions

What is the IUPAC name of (2S)-2,5-diamino-N-[(2S)-4-(naphthalen-2-ylamino)-4-oxo-1-(4-phenylmethoxyphenyl)butan-2-yl]pentanamide?
The IUPAC name of (2S)-2,5-diamino-N-[(2S)-4-(naphthalen-2-ylamino)-4-oxo-1-(4-phenylmethoxyphenyl)butan-2-yl]pentanamide (CID 170783522) is (2S)-2,5-diamino-N-[(2S)-4-(naphthalen-2-ylamino)-4-oxo-1-(4-phenylmethoxyphenyl)butan-2-yl]pentanamide.
What is the SMILES notation for (2S)-2,5-diamino-N-[(2S)-4-(naphthalen-2-ylamino)-4-oxo-1-(4-phenylmethoxyphenyl)butan-2-yl]pentanamide?
The canonical SMILES for (2S)-2,5-diamino-N-[(2S)-4-(naphthalen-2-ylamino)-4-oxo-1-(4-phenylmethoxyphenyl)butan-2-yl]pentanamide is NCCC[C@H](N)C(=O)N[C@H](CC(=O)Nc1ccc2ccccc2c1)Cc1ccc(OCc2ccccc2)cc1.
What is the InChIKey of (2S)-2,5-diamino-N-[(2S)-4-(naphthalen-2-ylamino)-4-oxo-1-(4-phenylmethoxyphenyl)butan-2-yl]pentanamide?
The InChIKey is KDMPAHSBWLHEOJ-JDXGNMNLSA-N. The full InChI is InChI=1S/C32H36N4O3/c33-18-6-11-30(34)32(38)36-28(21-31(37)35-27-15-14-25-9-4-5-10-26(25)20-27)19-23-12-16-29(17-13-23)39-22-24-7-2-1-3-8-24/h1-5,7-10,12-17,20,28,30H,6,11,18-19,21-22,33-34H2,(H,35,37)(H,36,38)/t28-,30-/m0/s1.
What are the key properties of (2S)-2,5-diamino-N-[(2S)-4-(naphthalen-2-ylamino)-4-oxo-1-(4-phenylmethoxyphenyl)butan-2-yl]pentanamide?
(2S)-2,5-diamino-N-[(2S)-4-(naphthalen-2-ylamino)-4-oxo-1-(4-phenylmethoxyphenyl)butan-2-yl]pentanamide has a molecular weight of 524.67 g/mol, XLogP of 4.54, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,5-diamino-N-[(2S)-4-(naphthalen-2-ylamino)-4-oxo-1-(4-phenylmethoxyphenyl)butan-2-yl]pentanamide is sourced from PubChem (CID 170783522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).