benzyl N-[(4R)-5-amino-4-[2-[4-[(carbamoylamino)methyl]phenyl]ethyl-(naphthalen-2-ylmethylcarbamoyl)amino]-5-oxopentyl]carbamate

C35H40N6O5 — CID 57320434

IUPACbenzyl N-[(4R)-5-amino-4-[2-[4-[(carbamoylamino)methyl]phenyl]ethyl-(naphthalen-2-ylmethylcarbamoyl)amino]-5-oxopentyl]carbamate
SMILESNC(=O)NCc1ccc(CCN(C(=O)NCc2ccc3ccccc3c2)[C@H](CCCNC(=O)OCc2ccccc2)C(N)=O)cc1
InChIInChI=1S/C35H40N6O5/c36-32(42)31(11-6-19-38-35(45)46-24-27-7-2-1-3-8-27)41(20-18-25-12-14-26(15-13-25)22-39-33(37)43)34(44)40-23-28-16-17-29-9-4-5-10-30(29)21-28/h1-5,7-10,12-17,21,31H,6,11,18-20,22-24H2,(H2,36,42)(H,38,45)(H,40,44)(H3,37,39,43)/t31-/m1/s1
InChIKeyYXNJHGFOBUEYTC-WJOKGBTCSA-N
MW624.74 g/mol
LogP4.32
Rot. Bonds15

About benzyl N-[(4R)-5-amino-4-[2-[4-[(carbamoylamino)methyl]phenyl]ethyl-(naphthalen-2-ylmethylcarbamoyl)amino]-5-oxopentyl]carbamate

benzyl N-[(4R)-5-amino-4-[2-[4-[(carbamoylamino)methyl]phenyl]ethyl-(naphthalen-2-ylmethylcarbamoyl)amino]-5-oxopentyl]carbamate (PubChem CID 57320434) has the molecular formula C35H40N6O5 and a molecular weight of 624.74 g/mol. Its IUPAC name is benzyl N-[(4R)-5-amino-4-[2-[4-[(carbamoylamino)methyl]phenyl]ethyl-(naphthalen-2-ylmethylcarbamoyl)amino]-5-oxopentyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(4R)-5-amino-4-[2-[4-[(carbamoylamino)methyl]phenyl]ethyl-(naphthalen-2-ylmethylcarbamoyl)amino]-5-oxopentyl]carbamate
PubChem CID57320434
Molecular FormulaC35H40N6O5
Molecular Weight624.74 g/mol
Exact Mass624.31
IUPAC Namebenzyl N-[(4R)-5-amino-4-[2-[4-[(carbamoylamino)methyl]phenyl]ethyl-(naphthalen-2-ylmethylcarbamoyl)amino]-5-oxopentyl]carbamate
SMILESNC(=O)NCc1ccc(CCN(C(=O)NCc2ccc3ccccc3c2)[C@H](CCCNC(=O)OCc2ccccc2)C(N)=O)cc1
InChIInChI=1S/C35H40N6O5/c36-32(42)31(11-6-19-38-35(45)46-24-27-7-2-1-3-8-27)41(20-18-25-12-14-26(15-13-25)22-39-33(37)43)34(44)40-23-28-16-17-29-9-4-5-10-30(29)21-28/h1-5,7-10,12-17,21,31H,6,11,18-20,22-24H2,(H2,36,42)(H,38,45)(H,40,44)(H3,37,39,43)/t31-/m1/s1
InChIKeyYXNJHGFOBUEYTC-WJOKGBTCSA-N
XLogP4.32
TPSA168.88 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500624.74
LogP ≤ 54.32
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 90223888
benzyl N-[(4R)-5-amino-4-[[4-(2-amino-2-oxoethyl)phenyl]methyl-(naphthalene-2-carbonyl)amino]-5-oxopentyl]carbamate
CID 54051974
benzyl N-[(4R)-5-amino-4-[[(1R)-1-naphthalen-2-ylethyl]amino]-5-oxopentyl]carbamate
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tert-butyl N-[(2S)-1-amino-5-[[(2R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-1-oxopentan-2-yl]-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamate
CID 69219294
(2R)-4-methyl-2-[phenylmethoxycarbonyl-[2-(phenylmethoxycarbonylamino)ethyl]amino]pentanoic acid
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benzyl N-[(4R)-5-amino-4-[2-(4-hydroxyphenyl)ethylamino]-5-oxopentyl]carbamate;hydrochloride
CID 70268668
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CID 67585772
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benzyl N-[4-[4-[2-(benzylamino)ethoxy]phenyl]butyl]carbamate
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benzyl N-[18-(phenylmethoxycarbonylamino)octadecyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(4R)-5-amino-4-[2-[4-[(carbamoylamino)methyl]phenyl]ethyl-(naphthalen-2-ylmethylcarbamoyl)amino]-5-oxopentyl]carbamate?
The IUPAC name of benzyl N-[(4R)-5-amino-4-[2-[4-[(carbamoylamino)methyl]phenyl]ethyl-(naphthalen-2-ylmethylcarbamoyl)amino]-5-oxopentyl]carbamate (CID 57320434) is benzyl N-[(4R)-5-amino-4-[2-[4-[(carbamoylamino)methyl]phenyl]ethyl-(naphthalen-2-ylmethylcarbamoyl)amino]-5-oxopentyl]carbamate.
What is the SMILES notation for benzyl N-[(4R)-5-amino-4-[2-[4-[(carbamoylamino)methyl]phenyl]ethyl-(naphthalen-2-ylmethylcarbamoyl)amino]-5-oxopentyl]carbamate?
The canonical SMILES for benzyl N-[(4R)-5-amino-4-[2-[4-[(carbamoylamino)methyl]phenyl]ethyl-(naphthalen-2-ylmethylcarbamoyl)amino]-5-oxopentyl]carbamate is NC(=O)NCc1ccc(CCN(C(=O)NCc2ccc3ccccc3c2)[C@H](CCCNC(=O)OCc2ccccc2)C(N)=O)cc1.
What is the InChIKey of benzyl N-[(4R)-5-amino-4-[2-[4-[(carbamoylamino)methyl]phenyl]ethyl-(naphthalen-2-ylmethylcarbamoyl)amino]-5-oxopentyl]carbamate?
The InChIKey is YXNJHGFOBUEYTC-WJOKGBTCSA-N. The full InChI is InChI=1S/C35H40N6O5/c36-32(42)31(11-6-19-38-35(45)46-24-27-7-2-1-3-8-27)41(20-18-25-12-14-26(15-13-25)22-39-33(37)43)34(44)40-23-28-16-17-29-9-4-5-10-30(29)21-28/h1-5,7-10,12-17,21,31H,6,11,18-20,22-24H2,(H2,36,42)(H,38,45)(H,40,44)(H3,37,39,43)/t31-/m1/s1.
What are the key properties of benzyl N-[(4R)-5-amino-4-[2-[4-[(carbamoylamino)methyl]phenyl]ethyl-(naphthalen-2-ylmethylcarbamoyl)amino]-5-oxopentyl]carbamate?
benzyl N-[(4R)-5-amino-4-[2-[4-[(carbamoylamino)methyl]phenyl]ethyl-(naphthalen-2-ylmethylcarbamoyl)amino]-5-oxopentyl]carbamate has a molecular weight of 624.74 g/mol, XLogP of 4.32, 15 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(4R)-5-amino-4-[2-[4-[(carbamoylamino)methyl]phenyl]ethyl-(naphthalen-2-ylmethylcarbamoyl)amino]-5-oxopentyl]carbamate is sourced from PubChem (CID 57320434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).