[(2S)-2-amino-2-[(1R)-1-phenylethoxy]acetyl] 7-[phenylmethoxycarbonyl-(N-phenylmethoxycarbonylcarbamimidoyl)amino]heptanoate

C34H40N4O8 — CID 173288622

IUPAC[(2S)-2-amino-2-[(1R)-1-phenylethoxy]acetyl] 7-[phenylmethoxycarbonyl-(N-phenylmethoxycarbonylcarbamimidoyl)amino]heptanoate
SMILES[H]/N=C(\NC(=O)OCc1ccccc1)N(CCCCCCC(=O)OC(=O)[C@@H](N)O[C@H](C)c1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C34H40N4O8/c1-25(28-19-11-6-12-20-28)45-30(35)31(40)46-29(39)21-13-2-3-14-22-38(34(42)44-24-27-17-9-5-10-18-27)32(36)37-33(41)43-23-26-15-7-4-8-16-26/h4-12,15-20,25,30H,2-3,13-14,21-24,35H2,1H3,(H2,36,37,41)/t25-,30+/m1/s1
InChIKeyZULCMOYNSAVUSB-RNAHPLFWSA-N
MW632.71 g/mol
LogP5.57
Rot. Bonds15

About [(2S)-2-amino-2-[(1R)-1-phenylethoxy]acetyl] 7-[phenylmethoxycarbonyl-(N-phenylmethoxycarbonylcarbamimidoyl)amino]heptanoate

[(2S)-2-amino-2-[(1R)-1-phenylethoxy]acetyl] 7-[phenylmethoxycarbonyl-(N-phenylmethoxycarbonylcarbamimidoyl)amino]heptanoate (PubChem CID 173288622) has the molecular formula C34H40N4O8 and a molecular weight of 632.71 g/mol. Its IUPAC name is [(2S)-2-amino-2-[(1R)-1-phenylethoxy]acetyl] 7-[phenylmethoxycarbonyl-(N-phenylmethoxycarbonylcarbamimidoyl)amino]heptanoate.

Molecular Properties

Compound Name[(2S)-2-amino-2-[(1R)-1-phenylethoxy]acetyl] 7-[phenylmethoxycarbonyl-(N-phenylmethoxycarbonylcarbamimidoyl)amino]heptanoate
PubChem CID173288622
Molecular FormulaC34H40N4O8
Molecular Weight632.71 g/mol
Exact Mass632.28
IUPAC Name[(2S)-2-amino-2-[(1R)-1-phenylethoxy]acetyl] 7-[phenylmethoxycarbonyl-(N-phenylmethoxycarbonylcarbamimidoyl)amino]heptanoate
SMILES[H]/N=C(\NC(=O)OCc1ccccc1)N(CCCCCCC(=O)OC(=O)[C@@H](N)O[C@H](C)c1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C34H40N4O8/c1-25(28-19-11-6-12-20-28)45-30(35)31(40)46-29(39)21-13-2-3-14-22-38(34(42)44-24-27-17-9-5-10-18-27)32(36)37-33(41)43-23-26-15-7-4-8-16-26/h4-12,15-20,25,30H,2-3,13-14,21-24,35H2,1H3,(H2,36,37,41)/t25-,30+/m1/s1
InChIKeyZULCMOYNSAVUSB-RNAHPLFWSA-N
XLogP5.57
TPSA170.34 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.71
LogP ≤ 55.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

benzyl N-(2-aminoethyl)-N-(N-phenylmethoxycarbonylcarbamimidoyl)carbamate
CID 150075946
2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[phenylmethoxycarbonyl-(N-phenylmethoxycarbonylcarbamimidoyl)amino]pentanoic acid
CID 139211107
benzyl N-[4-[[(2S)-2-[7-[bis(phenylmethoxycarbonylamino)methylideneamino]heptanoylamino]-2-[(1S)-1-phenylethoxy]acetyl]amino]butyl]-N-[3-(phenylmethoxycarbonylamino)propyl]carbamate
CID 11423278
methyl 5-[methyl(phenylmethoxycarbonyl)amino]pentanoate
CID 139381333
benzyl N-(C-methoxycarbonimidoyl)carbamate
CID 139267837
1-O-benzyl 12-O-carbamoyl dodecanedioate
CID 159562701
benzyl N-(2-aminopropanoyl)carbamate
CID 54205140
tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-(2-phenylmethoxyethyl)carbamate
CID 141206096
benzyl 6-[bis(2-phenylacetyl)amino]hexanoate
CID 21156409
benzyl 5-[ethyl(propyl)amino]pentanoate
CID 168985583
benzyl 5-(dimethylamino)pentanoate
CID 66632292
2-[bis(phenylmethoxycarbonyl)amino]propanoic acid
CID 18466015

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-amino-2-[(1R)-1-phenylethoxy]acetyl] 7-[phenylmethoxycarbonyl-(N-phenylmethoxycarbonylcarbamimidoyl)amino]heptanoate?
The IUPAC name of [(2S)-2-amino-2-[(1R)-1-phenylethoxy]acetyl] 7-[phenylmethoxycarbonyl-(N-phenylmethoxycarbonylcarbamimidoyl)amino]heptanoate (CID 173288622) is [(2S)-2-amino-2-[(1R)-1-phenylethoxy]acetyl] 7-[phenylmethoxycarbonyl-(N-phenylmethoxycarbonylcarbamimidoyl)amino]heptanoate.
What is the SMILES notation for [(2S)-2-amino-2-[(1R)-1-phenylethoxy]acetyl] 7-[phenylmethoxycarbonyl-(N-phenylmethoxycarbonylcarbamimidoyl)amino]heptanoate?
The canonical SMILES for [(2S)-2-amino-2-[(1R)-1-phenylethoxy]acetyl] 7-[phenylmethoxycarbonyl-(N-phenylmethoxycarbonylcarbamimidoyl)amino]heptanoate is [H]/N=C(\NC(=O)OCc1ccccc1)N(CCCCCCC(=O)OC(=O)[C@@H](N)O[C@H](C)c1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of [(2S)-2-amino-2-[(1R)-1-phenylethoxy]acetyl] 7-[phenylmethoxycarbonyl-(N-phenylmethoxycarbonylcarbamimidoyl)amino]heptanoate?
The InChIKey is ZULCMOYNSAVUSB-RNAHPLFWSA-N. The full InChI is InChI=1S/C34H40N4O8/c1-25(28-19-11-6-12-20-28)45-30(35)31(40)46-29(39)21-13-2-3-14-22-38(34(42)44-24-27-17-9-5-10-18-27)32(36)37-33(41)43-23-26-15-7-4-8-16-26/h4-12,15-20,25,30H,2-3,13-14,21-24,35H2,1H3,(H2,36,37,41)/t25-,30+/m1/s1.
What are the key properties of [(2S)-2-amino-2-[(1R)-1-phenylethoxy]acetyl] 7-[phenylmethoxycarbonyl-(N-phenylmethoxycarbonylcarbamimidoyl)amino]heptanoate?
[(2S)-2-amino-2-[(1R)-1-phenylethoxy]acetyl] 7-[phenylmethoxycarbonyl-(N-phenylmethoxycarbonylcarbamimidoyl)amino]heptanoate has a molecular weight of 632.71 g/mol, XLogP of 5.57, 15 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-amino-2-[(1R)-1-phenylethoxy]acetyl] 7-[phenylmethoxycarbonyl-(N-phenylmethoxycarbonylcarbamimidoyl)amino]heptanoate is sourced from PubChem (CID 173288622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).