benzyl N-[3-[[(2S)-1-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-(naphthalen-1-ylmethyl)-3-oxopropyl]-N-(3-phenylpropyl)carbamate

C43H51N5O5 — CID 14600081

IUPACbenzyl N-[3-[[(2S)-1-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-(naphthalen-1-ylmethyl)-3-oxopropyl]-N-(3-phenylpropyl)carbamate
SMILESCC(C)C[C@@H](CO)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)C(Cc1cccc2ccccc12)CN(CCCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C43H51N5O5/c1-31(2)23-38(28-49)46-42(51)40(25-37-26-44-30-45-37)47-41(50)36(24-35-20-11-19-34-18-9-10-21-39(34)35)27-48(22-12-17-32-13-5-3-6-14-32)43(52)53-29-33-15-7-4-8-16-33/h3-11,13-16,18-21,26,30-31,36,38,40,49H,12,17,22-25,27-29H2,1-2H3,(H,44,45)(H,46,51)(H,47,50)/t36?,38-,40-/m0/s1
InChIKeyQCPSQTLYSYSNLY-PKOZGXTMSA-N
MW717.91 g/mol
LogP6.24
Rot. Bonds19

About benzyl N-[3-[[(2S)-1-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-(naphthalen-1-ylmethyl)-3-oxopropyl]-N-(3-phenylpropyl)carbamate

benzyl N-[3-[[(2S)-1-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-(naphthalen-1-ylmethyl)-3-oxopropyl]-N-(3-phenylpropyl)carbamate (PubChem CID 14600081) has the molecular formula C43H51N5O5 and a molecular weight of 717.91 g/mol. Its IUPAC name is benzyl N-[3-[[(2S)-1-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-(naphthalen-1-ylmethyl)-3-oxopropyl]-N-(3-phenylpropyl)carbamate.

Molecular Properties

Compound Namebenzyl N-[3-[[(2S)-1-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-(naphthalen-1-ylmethyl)-3-oxopropyl]-N-(3-phenylpropyl)carbamate
PubChem CID14600081
Molecular FormulaC43H51N5O5
Molecular Weight717.91 g/mol
Exact Mass717.39
IUPAC Namebenzyl N-[3-[[(2S)-1-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-(naphthalen-1-ylmethyl)-3-oxopropyl]-N-(3-phenylpropyl)carbamate
SMILESCC(C)C[C@@H](CO)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)C(Cc1cccc2ccccc12)CN(CCCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C43H51N5O5/c1-31(2)23-38(28-49)46-42(51)40(25-37-26-44-30-45-37)47-41(50)36(24-35-20-11-19-34-18-9-10-21-39(34)35)27-48(22-12-17-32-13-5-3-6-14-32)43(52)53-29-33-15-7-4-8-16-33/h3-11,13-16,18-21,26,30-31,36,38,40,49H,12,17,22-25,27-29H2,1-2H3,(H,44,45)(H,46,51)(H,47,50)/t36?,38-,40-/m0/s1
InChIKeyQCPSQTLYSYSNLY-PKOZGXTMSA-N
XLogP6.24
TPSA136.65 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.91
LogP ≤ 56.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze benzyl N-[3-[[(2S)-1-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-(naphthalen-1-ylmethyl)-3-oxopropyl]-N-(3-phenylpropyl)carbamate with MolForge

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Related Compounds

N-[(2S)-1-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-(naphthalen-1-ylmethyl)-5-phenoxypentanamide
CID 14600065
benzyl N-[(2R)-1-[[(2S)-3-(1H-imidazol-5-yl)-1-(3-methylbutylamino)-1-oxopropan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate
CID 173420964
N-[(2S)-3-(1H-imidazol-5-yl)-1-oxo-1-(2-phenylethylamino)propan-2-yl]-3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanamide
CID 54018973
ethyl (4S)-4-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-6-methylheptanoate
CID 54212380
N-[(2S)-1-hydrazinyl-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-(naphthalen-1-ylmethyl)-6-phenylhexanamide
CID 14600113
benzyl N-[(2S)-1-[[(2S)-2-amino-3-naphthalen-1-ylpropanoyl]-[(2S)-1-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate
CID 70486221
benzyl N-[3-(4-chlorophenyl)-1-[[(2S)-1-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 13420955
benzyl 3-hydroxy-4-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2R)-3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-6-methylheptanoate
CID 70428048
N-[1-hydroxy-3-(1H-imidazol-5-yl)propan-2-yl]-3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanamide
CID 19593545
benzyl N-[(2S)-1-[[(2S)-1-[[(3S,4S)-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate
CID 13420936
benzyl N-[(2S)-1-[[(2S)-1-[[1-(butan-2-ylamino)-2-hydroxy-5-methyl-1-oxohexan-3-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate
CID 70428170
N-[(2S)-1-[[(3S,4S)-3-hydroxy-6-methyl-1-(3-methylbutanoylamino)-1-oxoheptan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-(naphthalen-1-ylmethyl)-N'-(2-phenylethyl)butanediamide
CID 70394493

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-[[(2S)-1-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-(naphthalen-1-ylmethyl)-3-oxopropyl]-N-(3-phenylpropyl)carbamate?
The IUPAC name of benzyl N-[3-[[(2S)-1-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-(naphthalen-1-ylmethyl)-3-oxopropyl]-N-(3-phenylpropyl)carbamate (CID 14600081) is benzyl N-[3-[[(2S)-1-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-(naphthalen-1-ylmethyl)-3-oxopropyl]-N-(3-phenylpropyl)carbamate.
What is the SMILES notation for benzyl N-[3-[[(2S)-1-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-(naphthalen-1-ylmethyl)-3-oxopropyl]-N-(3-phenylpropyl)carbamate?
The canonical SMILES for benzyl N-[3-[[(2S)-1-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-(naphthalen-1-ylmethyl)-3-oxopropyl]-N-(3-phenylpropyl)carbamate is CC(C)C[C@@H](CO)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)C(Cc1cccc2ccccc12)CN(CCCc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[3-[[(2S)-1-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-(naphthalen-1-ylmethyl)-3-oxopropyl]-N-(3-phenylpropyl)carbamate?
The InChIKey is QCPSQTLYSYSNLY-PKOZGXTMSA-N. The full InChI is InChI=1S/C43H51N5O5/c1-31(2)23-38(28-49)46-42(51)40(25-37-26-44-30-45-37)47-41(50)36(24-35-20-11-19-34-18-9-10-21-39(34)35)27-48(22-12-17-32-13-5-3-6-14-32)43(52)53-29-33-15-7-4-8-16-33/h3-11,13-16,18-21,26,30-31,36,38,40,49H,12,17,22-25,27-29H2,1-2H3,(H,44,45)(H,46,51)(H,47,50)/t36?,38-,40-/m0/s1.
What are the key properties of benzyl N-[3-[[(2S)-1-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-(naphthalen-1-ylmethyl)-3-oxopropyl]-N-(3-phenylpropyl)carbamate?
benzyl N-[3-[[(2S)-1-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-(naphthalen-1-ylmethyl)-3-oxopropyl]-N-(3-phenylpropyl)carbamate has a molecular weight of 717.91 g/mol, XLogP of 6.24, 19 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-[[(2S)-1-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-(naphthalen-1-ylmethyl)-3-oxopropyl]-N-(3-phenylpropyl)carbamate is sourced from PubChem (CID 14600081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).