(2R)-5-[acetyl(phenylmethoxy)amino]-N-[(2R)-1-[3-[(2S,5S)-5-[3-[acetyl(phenylmethoxy)amino]propyl]-3,6-dioxopiperazin-2-yl]propyl-phenylmethoxyamino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-aminopentanamide

C50H63N7O10 — CID 134846379

IUPAC(2R)-5-[acetyl(phenylmethoxy)amino]-N-[(2R)-1-[3-[(2S,5S)-5-[3-[acetyl(phenylmethoxy)amino]propyl]-3,6-dioxopiperazin-2-yl]propyl-phenylmethoxyamino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-aminopentanamide
SMILESCC(=O)N(CCC[C@@H](N)C(=O)N[C@H](COCc1ccccc1)C(=O)N(CCC[C@@H]1NC(=O)[C@H](CCCN(OCc2ccccc2)C(C)=O)NC1=O)OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C50H63N7O10/c1-37(58)55(65-33-40-20-9-4-10-21-40)29-15-26-43(51)47(60)54-46(36-64-32-39-18-7-3-8-19-39)50(63)57(67-35-42-24-13-6-14-25-42)31-17-28-45-49(62)52-44(48(61)53-45)27-16-30-56(38(2)59)66-34-41-22-11-5-12-23-41/h3-14,18-25,43-46H,15-17,26-36,51H2,1-2H3,(H,52,62)(H,53,61)(H,54,60)/t43-,44+,45+,46-/m1/s1
InChIKeyPDLZXEQSZFXNAH-NGRNSYMZSA-N
MW922.09 g/mol
LogP4.26
Rot. Bonds28

About (2R)-5-[acetyl(phenylmethoxy)amino]-N-[(2R)-1-[3-[(2S,5S)-5-[3-[acetyl(phenylmethoxy)amino]propyl]-3,6-dioxopiperazin-2-yl]propyl-phenylmethoxyamino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-aminopentanamide

(2R)-5-[acetyl(phenylmethoxy)amino]-N-[(2R)-1-[3-[(2S,5S)-5-[3-[acetyl(phenylmethoxy)amino]propyl]-3,6-dioxopiperazin-2-yl]propyl-phenylmethoxyamino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-aminopentanamide (PubChem CID 134846379) has the molecular formula C50H63N7O10 and a molecular weight of 922.09 g/mol. Its IUPAC name is (2R)-5-[acetyl(phenylmethoxy)amino]-N-[(2R)-1-[3-[(2S,5S)-5-[3-[acetyl(phenylmethoxy)amino]propyl]-3,6-dioxopiperazin-2-yl]propyl-phenylmethoxyamino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-aminopentanamide.

Molecular Properties

Compound Name(2R)-5-[acetyl(phenylmethoxy)amino]-N-[(2R)-1-[3-[(2S,5S)-5-[3-[acetyl(phenylmethoxy)amino]propyl]-3,6-dioxopiperazin-2-yl]propyl-phenylmethoxyamino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-aminopentanamide
PubChem CID134846379
Molecular FormulaC50H63N7O10
Molecular Weight922.09 g/mol
Exact Mass921.46
IUPAC Name(2R)-5-[acetyl(phenylmethoxy)amino]-N-[(2R)-1-[3-[(2S,5S)-5-[3-[acetyl(phenylmethoxy)amino]propyl]-3,6-dioxopiperazin-2-yl]propyl-phenylmethoxyamino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-aminopentanamide
SMILESCC(=O)N(CCC[C@@H](N)C(=O)N[C@H](COCc1ccccc1)C(=O)N(CCC[C@@H]1NC(=O)[C@H](CCCN(OCc2ccccc2)C(C)=O)NC1=O)OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C50H63N7O10/c1-37(58)55(65-33-40-20-9-4-10-21-40)29-15-26-43(51)47(60)54-46(36-64-32-39-18-7-3-8-19-39)50(63)57(67-35-42-24-13-6-14-25-42)31-17-28-45-49(62)52-44(48(61)53-45)27-16-30-56(38(2)59)66-34-41-22-11-5-12-23-41/h3-14,18-25,43-46H,15-17,26-36,51H2,1-2H3,(H,52,62)(H,53,61)(H,54,60)/t43-,44+,45+,46-/m1/s1
InChIKeyPDLZXEQSZFXNAH-NGRNSYMZSA-N
XLogP4.26
TPSA211.17 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds28
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500922.09
LogP ≤ 54.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2R)-5-[acetyl(phenylmethoxy)amino]-N-[(2R)-1-[3-[(2S,5S)-5-[3-[acetyl(phenylmethoxy)amino]propyl]-3,6-dioxopiperazin-2-yl]propyl-phenylmethoxyamino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-aminopentanamide with MolForge

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Related Compounds

(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-phenylmethoxypropanoic acid
CID 71421896
(3S)-3-amino-4-oxo-4-[[(2S)-1-oxo-1,3-bis(phenylmethoxy)propan-2-yl]amino]butanoic acid
CID 15922425
3-[acetyl(phenylmethoxy)amino]propanoic acid
CID 10060062
2-amino-N-(1-phenylmethoxypropan-2-yl)pentanamide;hydrochloride
CID 119335294
methyl 2-(2-methylpropanoylamino)-3-phenylmethoxypropanoate
CID 23559272
methyl (2S)-2-amino-5-[phenylmethoxy(2,2,2-trichloroethoxycarbonyl)amino]pentanoate
CID 14780277
(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-phenylmethoxypropanoic acid
CID 71421898
N-(3-oxopropyl)-N-phenylmethoxyacetamide
CID 71545702
benzyl N-[3-[(2S,5S)-5-benzyl-3,6-dioxopiperazin-2-yl]propyl]carbamate
CID 71454072
(2S)-2-amino-N-[(3S)-2-oxo-5-phenyl-1-phenylmethoxypentan-3-yl]-4-phenylbutanamide;hydrochloride
CID 23551238
benzyl N-[5-[(2S)-3-oxoaziridin-2-yl]pentyl]carbamate
CID 122390563
3-amino-4-phenylmethoxybutan-2-one
CID 3355727

Frequently Asked Questions

What is the IUPAC name of (2R)-5-[acetyl(phenylmethoxy)amino]-N-[(2R)-1-[3-[(2S,5S)-5-[3-[acetyl(phenylmethoxy)amino]propyl]-3,6-dioxopiperazin-2-yl]propyl-phenylmethoxyamino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-aminopentanamide?
The IUPAC name of (2R)-5-[acetyl(phenylmethoxy)amino]-N-[(2R)-1-[3-[(2S,5S)-5-[3-[acetyl(phenylmethoxy)amino]propyl]-3,6-dioxopiperazin-2-yl]propyl-phenylmethoxyamino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-aminopentanamide (CID 134846379) is (2R)-5-[acetyl(phenylmethoxy)amino]-N-[(2R)-1-[3-[(2S,5S)-5-[3-[acetyl(phenylmethoxy)amino]propyl]-3,6-dioxopiperazin-2-yl]propyl-phenylmethoxyamino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-aminopentanamide.
What is the SMILES notation for (2R)-5-[acetyl(phenylmethoxy)amino]-N-[(2R)-1-[3-[(2S,5S)-5-[3-[acetyl(phenylmethoxy)amino]propyl]-3,6-dioxopiperazin-2-yl]propyl-phenylmethoxyamino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-aminopentanamide?
The canonical SMILES for (2R)-5-[acetyl(phenylmethoxy)amino]-N-[(2R)-1-[3-[(2S,5S)-5-[3-[acetyl(phenylmethoxy)amino]propyl]-3,6-dioxopiperazin-2-yl]propyl-phenylmethoxyamino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-aminopentanamide is CC(=O)N(CCC[C@@H](N)C(=O)N[C@H](COCc1ccccc1)C(=O)N(CCC[C@@H]1NC(=O)[C@H](CCCN(OCc2ccccc2)C(C)=O)NC1=O)OCc1ccccc1)OCc1ccccc1.
What is the InChIKey of (2R)-5-[acetyl(phenylmethoxy)amino]-N-[(2R)-1-[3-[(2S,5S)-5-[3-[acetyl(phenylmethoxy)amino]propyl]-3,6-dioxopiperazin-2-yl]propyl-phenylmethoxyamino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-aminopentanamide?
The InChIKey is PDLZXEQSZFXNAH-NGRNSYMZSA-N. The full InChI is InChI=1S/C50H63N7O10/c1-37(58)55(65-33-40-20-9-4-10-21-40)29-15-26-43(51)47(60)54-46(36-64-32-39-18-7-3-8-19-39)50(63)57(67-35-42-24-13-6-14-25-42)31-17-28-45-49(62)52-44(48(61)53-45)27-16-30-56(38(2)59)66-34-41-22-11-5-12-23-41/h3-14,18-25,43-46H,15-17,26-36,51H2,1-2H3,(H,52,62)(H,53,61)(H,54,60)/t43-,44+,45+,46-/m1/s1.
What are the key properties of (2R)-5-[acetyl(phenylmethoxy)amino]-N-[(2R)-1-[3-[(2S,5S)-5-[3-[acetyl(phenylmethoxy)amino]propyl]-3,6-dioxopiperazin-2-yl]propyl-phenylmethoxyamino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-aminopentanamide?
(2R)-5-[acetyl(phenylmethoxy)amino]-N-[(2R)-1-[3-[(2S,5S)-5-[3-[acetyl(phenylmethoxy)amino]propyl]-3,6-dioxopiperazin-2-yl]propyl-phenylmethoxyamino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-aminopentanamide has a molecular weight of 922.09 g/mol, XLogP of 4.26, 28 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-5-[acetyl(phenylmethoxy)amino]-N-[(2R)-1-[3-[(2S,5S)-5-[3-[acetyl(phenylmethoxy)amino]propyl]-3,6-dioxopiperazin-2-yl]propyl-phenylmethoxyamino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-aminopentanamide is sourced from PubChem (CID 134846379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).