methyl N-[(2S)-1-[ethyl-[(2S)-2-[methoxycarbonyl(1H-pyrazol-5-yl)amino]-3-phenylpropyl]amino]-3-phenylpropan-2-yl]-N-(1H-pyrazol-5-yl)carbamate

C30H37N7O4 — CID 66639731

IUPACmethyl N-[(2S)-1-[ethyl-[(2S)-2-[methoxycarbonyl(1H-pyrazol-5-yl)amino]-3-phenylpropyl]amino]-3-phenylpropan-2-yl]-N-(1H-pyrazol-5-yl)carbamate
SMILESCCN(C[C@H](Cc1ccccc1)N(C(=O)OC)c1ccn[nH]1)C[C@H](Cc1ccccc1)N(C(=O)OC)c1ccn[nH]1
InChIInChI=1S/C30H37N7O4/c1-4-35(21-25(19-23-11-7-5-8-12-23)36(29(38)40-2)27-15-17-31-33-27)22-26(20-24-13-9-6-10-14-24)37(30(39)41-3)28-16-18-32-34-28/h5-18,25-26H,4,19-22H2,1-3H3,(H,31,33)(H,32,34)/t25-,26-/m0/s1
InChIKeyFLIPNSQTHUGYLB-UIOOFZCWSA-N
MW559.67 g/mol
LogP4.52
Rot. Bonds13

About methyl N-[(2S)-1-[ethyl-[(2S)-2-[methoxycarbonyl(1H-pyrazol-5-yl)amino]-3-phenylpropyl]amino]-3-phenylpropan-2-yl]-N-(1H-pyrazol-5-yl)carbamate

methyl N-[(2S)-1-[ethyl-[(2S)-2-[methoxycarbonyl(1H-pyrazol-5-yl)amino]-3-phenylpropyl]amino]-3-phenylpropan-2-yl]-N-(1H-pyrazol-5-yl)carbamate (PubChem CID 66639731) has the molecular formula C30H37N7O4 and a molecular weight of 559.67 g/mol. Its IUPAC name is methyl N-[(2S)-1-[ethyl-[(2S)-2-[methoxycarbonyl(1H-pyrazol-5-yl)amino]-3-phenylpropyl]amino]-3-phenylpropan-2-yl]-N-(1H-pyrazol-5-yl)carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[ethyl-[(2S)-2-[methoxycarbonyl(1H-pyrazol-5-yl)amino]-3-phenylpropyl]amino]-3-phenylpropan-2-yl]-N-(1H-pyrazol-5-yl)carbamate
PubChem CID66639731
Molecular FormulaC30H37N7O4
Molecular Weight559.67 g/mol
Exact Mass559.29
IUPAC Namemethyl N-[(2S)-1-[ethyl-[(2S)-2-[methoxycarbonyl(1H-pyrazol-5-yl)amino]-3-phenylpropyl]amino]-3-phenylpropan-2-yl]-N-(1H-pyrazol-5-yl)carbamate
SMILESCCN(C[C@H](Cc1ccccc1)N(C(=O)OC)c1ccn[nH]1)C[C@H](Cc1ccccc1)N(C(=O)OC)c1ccn[nH]1
InChIInChI=1S/C30H37N7O4/c1-4-35(21-25(19-23-11-7-5-8-12-23)36(29(38)40-2)27-15-17-31-33-27)22-26(20-24-13-9-6-10-14-24)37(30(39)41-3)28-16-18-32-34-28/h5-18,25-26H,4,19-22H2,1-3H3,(H,31,33)(H,32,34)/t25-,26-/m0/s1
InChIKeyFLIPNSQTHUGYLB-UIOOFZCWSA-N
XLogP4.52
TPSA119.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.67
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl N-[(2S)-1-[ethyl-[(2S)-2-[methoxycarbonyl(1H-pyrazol-5-yl)amino]-3-phenylpropyl]amino]-3-phenylpropan-2-yl]-N-(1H-pyrazol-5-yl)carbamate with MolForge

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Related Compounds

methyl N-[(2S)-1-[2-ethylbutyl-[(2S)-2-[methoxycarbonyl(1,3-thiazol-5-yl)amino]-3-phenylpropyl]amino]-3-phenylpropan-2-yl]-N-(1,3-thiazol-5-yl)carbamate
CID 66639725
methyl N-[(2S)-1-[[(2S)-2-[methoxycarbonyl(1,3-thiazol-5-yl)amino]-3-phenylpropyl]-(3-methylbutyl)amino]-3-phenylpropan-2-yl]-N-(1,3-thiazol-5-yl)carbamate
CID 66639831
[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]azanium chloride
CID 11138497
methyl N-[1-[ethyl-[(2S)-3-(4-hydroxyphenyl)-2-(1,3-thiazol-5-ylmethoxycarbonylamino)propyl]amino]-3-(4-hydroxyphenyl)propan-2-yl]-N-(1,3-thiazol-5-yl)carbamate
CID 66639923
(2R)-N-benzyl-2-methoxy-N-(1H-pyrazol-5-ylmethyl)propanamide
CID 97061659
tert-butyl N-[1-[ethyl-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propyl]amino]-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
CID 66639728
2-amino-N-[1-(diethylamino)propan-2-yl]-3-phenylpropanamide;dihydrochloride
CID 119860539
2-amino-3-phenyl-N-(1H-pyrazol-5-ylmethyl)propanamide
CID 61285504
(2S)-2-(diethylaminomethylamino)-3-phenylpropanoic acid
CID 67664656
methyl N-[(2S)-1-[2-methylpropyl-[(2R)-3-phenyl-2-(1,3-thiazol-5-ylmethoxycarbonylamino)propyl]amino]-3-phenylpropan-2-yl]-N-(1,3-thiazol-5-yl)carbamate
CID 66639729
methyl 2-amino-3-phenylpropanoate;dihydrochloride
CID 174427349
benzoic acid;N-benzyl-N-ethylethanamine
CID 86113086

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[ethyl-[(2S)-2-[methoxycarbonyl(1H-pyrazol-5-yl)amino]-3-phenylpropyl]amino]-3-phenylpropan-2-yl]-N-(1H-pyrazol-5-yl)carbamate?
The IUPAC name of methyl N-[(2S)-1-[ethyl-[(2S)-2-[methoxycarbonyl(1H-pyrazol-5-yl)amino]-3-phenylpropyl]amino]-3-phenylpropan-2-yl]-N-(1H-pyrazol-5-yl)carbamate (CID 66639731) is methyl N-[(2S)-1-[ethyl-[(2S)-2-[methoxycarbonyl(1H-pyrazol-5-yl)amino]-3-phenylpropyl]amino]-3-phenylpropan-2-yl]-N-(1H-pyrazol-5-yl)carbamate.
What is the SMILES notation for methyl N-[(2S)-1-[ethyl-[(2S)-2-[methoxycarbonyl(1H-pyrazol-5-yl)amino]-3-phenylpropyl]amino]-3-phenylpropan-2-yl]-N-(1H-pyrazol-5-yl)carbamate?
The canonical SMILES for methyl N-[(2S)-1-[ethyl-[(2S)-2-[methoxycarbonyl(1H-pyrazol-5-yl)amino]-3-phenylpropyl]amino]-3-phenylpropan-2-yl]-N-(1H-pyrazol-5-yl)carbamate is CCN(C[C@H](Cc1ccccc1)N(C(=O)OC)c1ccn[nH]1)C[C@H](Cc1ccccc1)N(C(=O)OC)c1ccn[nH]1.
What is the InChIKey of methyl N-[(2S)-1-[ethyl-[(2S)-2-[methoxycarbonyl(1H-pyrazol-5-yl)amino]-3-phenylpropyl]amino]-3-phenylpropan-2-yl]-N-(1H-pyrazol-5-yl)carbamate?
The InChIKey is FLIPNSQTHUGYLB-UIOOFZCWSA-N. The full InChI is InChI=1S/C30H37N7O4/c1-4-35(21-25(19-23-11-7-5-8-12-23)36(29(38)40-2)27-15-17-31-33-27)22-26(20-24-13-9-6-10-14-24)37(30(39)41-3)28-16-18-32-34-28/h5-18,25-26H,4,19-22H2,1-3H3,(H,31,33)(H,32,34)/t25-,26-/m0/s1.
What are the key properties of methyl N-[(2S)-1-[ethyl-[(2S)-2-[methoxycarbonyl(1H-pyrazol-5-yl)amino]-3-phenylpropyl]amino]-3-phenylpropan-2-yl]-N-(1H-pyrazol-5-yl)carbamate?
methyl N-[(2S)-1-[ethyl-[(2S)-2-[methoxycarbonyl(1H-pyrazol-5-yl)amino]-3-phenylpropyl]amino]-3-phenylpropan-2-yl]-N-(1H-pyrazol-5-yl)carbamate has a molecular weight of 559.67 g/mol, XLogP of 4.52, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[ethyl-[(2S)-2-[methoxycarbonyl(1H-pyrazol-5-yl)amino]-3-phenylpropyl]amino]-3-phenylpropan-2-yl]-N-(1H-pyrazol-5-yl)carbamate is sourced from PubChem (CID 66639731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).