benzyl N-[(4R)-5-amino-4-[[4-(2-amino-2-oxoethyl)phenyl]methyl-(naphthalene-2-carbonyl)amino]-5-oxopentyl]carbamate

C33H34N4O5 — CID 54051974

IUPACbenzyl N-[(4R)-5-amino-4-[[4-(2-amino-2-oxoethyl)phenyl]methyl-(naphthalene-2-carbonyl)amino]-5-oxopentyl]carbamate
SMILESNC(=O)Cc1ccc(CN(C(=O)c2ccc3ccccc3c2)[C@H](CCCNC(=O)OCc2ccccc2)C(N)=O)cc1
InChIInChI=1S/C33H34N4O5/c34-30(38)19-23-12-14-24(15-13-23)21-37(32(40)28-17-16-26-9-4-5-10-27(26)20-28)29(31(35)39)11-6-18-36-33(41)42-22-25-7-2-1-3-8-25/h1-5,7-10,12-17,20,29H,6,11,18-19,21-22H2,(H2,34,38)(H2,35,39)(H,36,41)/t29-/m1/s1
InChIKeyLTNMFXBUJRFFQI-GDLZYMKVSA-N
MW566.66 g/mol
LogP4.07
Rot. Bonds13

About benzyl N-[(4R)-5-amino-4-[[4-(2-amino-2-oxoethyl)phenyl]methyl-(naphthalene-2-carbonyl)amino]-5-oxopentyl]carbamate

benzyl N-[(4R)-5-amino-4-[[4-(2-amino-2-oxoethyl)phenyl]methyl-(naphthalene-2-carbonyl)amino]-5-oxopentyl]carbamate (PubChem CID 54051974) has the molecular formula C33H34N4O5 and a molecular weight of 566.66 g/mol. Its IUPAC name is benzyl N-[(4R)-5-amino-4-[[4-(2-amino-2-oxoethyl)phenyl]methyl-(naphthalene-2-carbonyl)amino]-5-oxopentyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(4R)-5-amino-4-[[4-(2-amino-2-oxoethyl)phenyl]methyl-(naphthalene-2-carbonyl)amino]-5-oxopentyl]carbamate
PubChem CID54051974
Molecular FormulaC33H34N4O5
Molecular Weight566.66 g/mol
Exact Mass566.25
IUPAC Namebenzyl N-[(4R)-5-amino-4-[[4-(2-amino-2-oxoethyl)phenyl]methyl-(naphthalene-2-carbonyl)amino]-5-oxopentyl]carbamate
SMILESNC(=O)Cc1ccc(CN(C(=O)c2ccc3ccccc3c2)[C@H](CCCNC(=O)OCc2ccccc2)C(N)=O)cc1
InChIInChI=1S/C33H34N4O5/c34-30(38)19-23-12-14-24(15-13-23)21-37(32(40)28-17-16-26-9-4-5-10-27(26)20-28)29(31(35)39)11-6-18-36-33(41)42-22-25-7-2-1-3-8-25/h1-5,7-10,12-17,20,29H,6,11,18-19,21-22H2,(H2,34,38)(H2,35,39)(H,36,41)/t29-/m1/s1
InChIKeyLTNMFXBUJRFFQI-GDLZYMKVSA-N
XLogP4.07
TPSA144.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.66
LogP ≤ 54.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[(4R)-5-amino-4-[2-[4-[(carbamoylamino)methyl]phenyl]ethyl-(naphthalen-2-ylmethylcarbamoyl)amino]-5-oxopentyl]carbamate
CID 57320434
benzyl N-[(2S)-1-amino-1-oxo-4-[6-[4-(phenylmethoxycarbonylamino)butyl]naphthalen-2-yl]butan-2-yl]-N-(3-aminopropyl)carbamate
CID 90223888
(2R)-2-[[(1R)-1-[4-(2-amino-2-oxoethyl)phenyl]ethyl]-(2,2-diphenylacetyl)amino]-5-(phenylmethoxycarbonylamino)pentanoic acid
CID 57104835
benzyl N-[(4R)-5-amino-4-[[(1R)-1-naphthalen-2-ylethyl]amino]-5-oxopentyl]carbamate
CID 57093072
2-[[(2R)-5-(diaminomethylideneamino)-2-[(4-hydroxyphenyl)methyl-(naphthalene-2-carbonyl)amino]pentanoyl]amino]acetic acid
CID 54131793
benzyl N-[(2R)-1,5-diamino-1-oxopentan-2-yl]-N-[(4-hydroxyphenyl)methyl]carbamate
CID 67793119
(2S)-2-methyl-5-(phenylmethoxycarbonylamino)pentanoic acid
CID 67585772
benzyl N-[18-(phenylmethoxycarbonylamino)octadecyl]carbamate
CID 67828631
benzyl N-[7-(phenylmethoxycarbonylamino)heptyl]carbamate
CID 562919
benzyl (2R)-2-amino-5-(phenylmethoxycarbonylamino)pentanoate
CID 14808146
benzyl (2S)-2-amino-5-(phenylmethoxycarbonylamino)pentanoate
CID 14808145
benzyl N-(3-hydroxybutyl)carbamate
CID 54160471

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(4R)-5-amino-4-[[4-(2-amino-2-oxoethyl)phenyl]methyl-(naphthalene-2-carbonyl)amino]-5-oxopentyl]carbamate?
The IUPAC name of benzyl N-[(4R)-5-amino-4-[[4-(2-amino-2-oxoethyl)phenyl]methyl-(naphthalene-2-carbonyl)amino]-5-oxopentyl]carbamate (CID 54051974) is benzyl N-[(4R)-5-amino-4-[[4-(2-amino-2-oxoethyl)phenyl]methyl-(naphthalene-2-carbonyl)amino]-5-oxopentyl]carbamate.
What is the SMILES notation for benzyl N-[(4R)-5-amino-4-[[4-(2-amino-2-oxoethyl)phenyl]methyl-(naphthalene-2-carbonyl)amino]-5-oxopentyl]carbamate?
The canonical SMILES for benzyl N-[(4R)-5-amino-4-[[4-(2-amino-2-oxoethyl)phenyl]methyl-(naphthalene-2-carbonyl)amino]-5-oxopentyl]carbamate is NC(=O)Cc1ccc(CN(C(=O)c2ccc3ccccc3c2)[C@H](CCCNC(=O)OCc2ccccc2)C(N)=O)cc1.
What is the InChIKey of benzyl N-[(4R)-5-amino-4-[[4-(2-amino-2-oxoethyl)phenyl]methyl-(naphthalene-2-carbonyl)amino]-5-oxopentyl]carbamate?
The InChIKey is LTNMFXBUJRFFQI-GDLZYMKVSA-N. The full InChI is InChI=1S/C33H34N4O5/c34-30(38)19-23-12-14-24(15-13-23)21-37(32(40)28-17-16-26-9-4-5-10-27(26)20-28)29(31(35)39)11-6-18-36-33(41)42-22-25-7-2-1-3-8-25/h1-5,7-10,12-17,20,29H,6,11,18-19,21-22H2,(H2,34,38)(H2,35,39)(H,36,41)/t29-/m1/s1.
What are the key properties of benzyl N-[(4R)-5-amino-4-[[4-(2-amino-2-oxoethyl)phenyl]methyl-(naphthalene-2-carbonyl)amino]-5-oxopentyl]carbamate?
benzyl N-[(4R)-5-amino-4-[[4-(2-amino-2-oxoethyl)phenyl]methyl-(naphthalene-2-carbonyl)amino]-5-oxopentyl]carbamate has a molecular weight of 566.66 g/mol, XLogP of 4.07, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(4R)-5-amino-4-[[4-(2-amino-2-oxoethyl)phenyl]methyl-(naphthalene-2-carbonyl)amino]-5-oxopentyl]carbamate is sourced from PubChem (CID 54051974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).