benzyl N-[(2S)-1-[[(2S)-3-(1H-imidazol-5-yl)-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate

C33H37N5O5 — CID 13420901

IUPACbenzyl N-[(2S)-1-[[(2S)-3-(1H-imidazol-5-yl)-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate
SMILESCC(C)C[C@@H](C=O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)OCc1ccccc1
InChIInChI=1S/C33H37N5O5/c1-22(2)15-27(19-39)36-31(40)30(17-26-18-34-21-35-26)37-32(41)29(38-33(42)43-20-23-9-4-3-5-10-23)16-25-13-8-12-24-11-6-7-14-28(24)25/h3-14,18-19,21-22,27,29-30H,15-17,20H2,1-2H3,(H,34,35)(H,36,40)(H,37,41)(H,38,42)/t27-,29-,30-/m0/s1
InChIKeyZUEGHEHOPXDNRU-BKHJTQGXSA-N
MW583.69 g/mol
LogP3.86
Rot. Bonds14

About benzyl N-[(2S)-1-[[(2S)-3-(1H-imidazol-5-yl)-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate

benzyl N-[(2S)-1-[[(2S)-3-(1H-imidazol-5-yl)-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate (PubChem CID 13420901) has the molecular formula C33H37N5O5 and a molecular weight of 583.69 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[(2S)-3-(1H-imidazol-5-yl)-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[[(2S)-3-(1H-imidazol-5-yl)-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate
PubChem CID13420901
Molecular FormulaC33H37N5O5
Molecular Weight583.69 g/mol
Exact Mass583.28
IUPAC Namebenzyl N-[(2S)-1-[[(2S)-3-(1H-imidazol-5-yl)-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate
SMILESCC(C)C[C@@H](C=O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)OCc1ccccc1
InChIInChI=1S/C33H37N5O5/c1-22(2)15-27(19-39)36-31(40)30(17-26-18-34-21-35-26)37-32(41)29(38-33(42)43-20-23-9-4-3-5-10-23)16-25-13-8-12-24-11-6-7-14-28(24)25/h3-14,18-19,21-22,27,29-30H,15-17,20H2,1-2H3,(H,34,35)(H,36,40)(H,37,41)(H,38,42)/t27-,29-,30-/m0/s1
InChIKeyZUEGHEHOPXDNRU-BKHJTQGXSA-N
XLogP3.86
TPSA142.28 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.69
LogP ≤ 53.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze benzyl N-[(2S)-1-[[(2S)-3-(1H-imidazol-5-yl)-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Ipamorelin
CID 9831659
(2R,3S,4S)-N-(2-(Benzylamino)-4-((N-((benzyloxy)carbonyl)-L-histadinyl)amino)-3-hydroxy-5-phenylpentanoyl)valine benzylamide
CID 460220
Ac-His-D-Phe-Arg-2-Nal-NHCH3
CID 44413876
(S)-2-Acetamido-N-((R)-1-((2S,4S)-2-(3-guanidinopropyl)-4-(naphthalen-2-ylmethoxy)pyrrolidin-1-yl)-1-oxo-3-phenylpropan-2-yl)-3-(1H-imidazol-4-yl)propanamide
CID 11845450
Boc-Phe-His-Sta-Leu-erythro-1,2-diphenyl-2-hydroxy-ethylamide
CID 44297958
Boc-Phe-His-Sta-Leu-(+)-alpha-naphthylthylamide
CID 44297959
(S)-2-acetamido-N-((R)-1-((2S,4R)-2-(3-guanidinopropyl)-4-(naphthalen-2-ylmethoxy)pyrrolidin-1-yl)-1-oxo-3-phenylpropan-2-yl)-3-(1H-imidazol-4-yl)propanamide
CID 44413914
(S)-2-[(S)-4-{(R)-2-[(S)-2-acetylamino-3-(3H-imidazol-4-yl)-propionylamino]-3-phenyl-propionyl}-3-(3-guanidino-propyl)-2-oxo-piperazin-1-yl]-N-methyl-3-naphthalen-2-yl-propionamide
CID 44415913
Kri 1177
CID 147073
H-Aib-His-D-N(Me)2Nal-D-N(Me)Phe-NHMe
CID 10508193
{1-[1-((S)-1-Formyl-3-methyl-butylcarbamoyl)-2-(1H-imidazol-4-yl)-ethylcarbamoyl]-2-phenyl-ethyl}-carbamic acid benzyl ester
CID 88643446
Ac-Nle-Glu(1)-His-D-Phe-Arg-Dab(1)-1Nal-NH2
CID 88944291

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[[(2S)-3-(1H-imidazol-5-yl)-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-[[(2S)-3-(1H-imidazol-5-yl)-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate (CID 13420901) is benzyl N-[(2S)-1-[[(2S)-3-(1H-imidazol-5-yl)-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-[[(2S)-3-(1H-imidazol-5-yl)-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-[[(2S)-3-(1H-imidazol-5-yl)-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate is CC(C)C[C@@H](C=O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[(2S)-1-[[(2S)-3-(1H-imidazol-5-yl)-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate?
The InChIKey is ZUEGHEHOPXDNRU-BKHJTQGXSA-N. The full InChI is InChI=1S/C33H37N5O5/c1-22(2)15-27(19-39)36-31(40)30(17-26-18-34-21-35-26)37-32(41)29(38-33(42)43-20-23-9-4-3-5-10-23)16-25-13-8-12-24-11-6-7-14-28(24)25/h3-14,18-19,21-22,27,29-30H,15-17,20H2,1-2H3,(H,34,35)(H,36,40)(H,37,41)(H,38,42)/t27-,29-,30-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-[[(2S)-3-(1H-imidazol-5-yl)-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate?
benzyl N-[(2S)-1-[[(2S)-3-(1H-imidazol-5-yl)-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate has a molecular weight of 583.69 g/mol, XLogP of 3.86, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-[[(2S)-3-(1H-imidazol-5-yl)-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 13420901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).