{1-[1-(1-Formyl-3-methyl-butylcarbamoyl)-2-(4H-imidazol-4-yl)-ethylcarbamoyl]-2-naphthalen-1-yl-ethyl}-carbamic acid benzyl ester

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](CC1=CN=CN1)NC(=O)[C@H](CC2=CC=CC3=CC=CC=C32)NC(=O)OCC4=CC=CC=C4
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
MW583.70 g/mol
LogP4.80
Rot. Bonds15

About {1-[1-(1-Formyl-3-methyl-butylcarbamoyl)-2-(4H-imidazol-4-yl)-ethylcarbamoyl]-2-naphthalen-1-yl-ethyl}-carbamic acid benzyl ester

{1-[1-(1-Formyl-3-methyl-butylcarbamoyl)-2-(4H-imidazol-4-yl)-ethylcarbamoyl]-2-naphthalen-1-yl-ethyl}-carbamic acid benzyl ester (PubChem CID 13420901) has the molecular formula C33H37N5O5 and a molecular weight of 583.70 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 Name{1-[1-(1-Formyl-3-methyl-butylcarbamoyl)-2-(4H-imidazol-4-yl)-ethylcarbamoyl]-2-naphthalen-1-yl-ethyl}-carbamic acid benzyl ester
PubChem CID13420901
Molecular FormulaC33H37N5O5
Molecular Weight583.70 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](CC1=CN=CN1)NC(=O)[C@H](CC2=CC=CC3=CC=CC=C32)NC(=O)OCC4=CC=CC=C4
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
XLogP4.80
TPSA142.00 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms43
Complexity910

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.70
LogP ≤ 54.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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Ac-His-D-Phe-Arg-2-Nal-NHCH3
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(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
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Boc-Phe-His-Sta-Leu-(+)-alpha-naphthylthylamide
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(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 {1-[1-(1-Formyl-3-methyl-butylcarbamoyl)-2-(4H-imidazol-4-yl)-ethylcarbamoyl]-2-naphthalen-1-yl-ethyl}-carbamic acid benzyl ester?
The IUPAC name of {1-[1-(1-Formyl-3-methyl-butylcarbamoyl)-2-(4H-imidazol-4-yl)-ethylcarbamoyl]-2-naphthalen-1-yl-ethyl}-carbamic acid benzyl ester (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 {1-[1-(1-Formyl-3-methyl-butylcarbamoyl)-2-(4H-imidazol-4-yl)-ethylcarbamoyl]-2-naphthalen-1-yl-ethyl}-carbamic acid benzyl ester?
The canonical SMILES for {1-[1-(1-Formyl-3-methyl-butylcarbamoyl)-2-(4H-imidazol-4-yl)-ethylcarbamoyl]-2-naphthalen-1-yl-ethyl}-carbamic acid benzyl ester is CC(C)C[C@@H](C=O)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](CC2=CC=CC3=CC=CC=C32)NC(=O)OCC4=CC=CC=C4.
What is the InChIKey of {1-[1-(1-Formyl-3-methyl-butylcarbamoyl)-2-(4H-imidazol-4-yl)-ethylcarbamoyl]-2-naphthalen-1-yl-ethyl}-carbamic acid benzyl ester?
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 {1-[1-(1-Formyl-3-methyl-butylcarbamoyl)-2-(4H-imidazol-4-yl)-ethylcarbamoyl]-2-naphthalen-1-yl-ethyl}-carbamic acid benzyl ester?
{1-[1-(1-Formyl-3-methyl-butylcarbamoyl)-2-(4H-imidazol-4-yl)-ethylcarbamoyl]-2-naphthalen-1-yl-ethyl}-carbamic acid benzyl ester has a molecular weight of 583.70 g/mol, XLogP of 4.80, 15 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for {1-[1-(1-Formyl-3-methyl-butylcarbamoyl)-2-(4H-imidazol-4-yl)-ethylcarbamoyl]-2-naphthalen-1-yl-ethyl}-carbamic acid benzyl ester is sourced from PubChem (CID 13420901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).