N-[(2S)-1-[[(2S)-3-(4-methoxyphenyl)-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]pyrrolidine-1-carboxamide

C30H38N4O6 — CID 164627010

IUPACN-[(2S)-1-[[(2S)-3-(4-methoxyphenyl)-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]pyrrolidine-1-carboxamide
SMILESCOc1ccc(C[C@H](NC(=O)[C@H](C)NC(=O)N2CCCC2)C(=O)N[C@@H](Cc2ccccc2)C(=O)[C@@]2(C)CO2)cc1
InChIInChI=1S/C30H38N4O6/c1-20(31-29(38)34-15-7-8-16-34)27(36)33-25(18-22-11-13-23(39-3)14-12-22)28(37)32-24(26(35)30(2)19-40-30)17-21-9-5-4-6-10-21/h4-6,9-14,20,24-25H,7-8,15-19H2,1-3H3,(H,31,38)(H,32,37)(H,33,36)/t20-,24-,25-,30+/m0/s1
InChIKeyNUNIZFZGKPNEMD-NHPFZIKMSA-N
MW550.66 g/mol
LogP2.00
Rot. Bonds12

About N-[(2S)-1-[[(2S)-3-(4-methoxyphenyl)-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]pyrrolidine-1-carboxamide

N-[(2S)-1-[[(2S)-3-(4-methoxyphenyl)-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]pyrrolidine-1-carboxamide (PubChem CID 164627010) has the molecular formula C30H38N4O6 and a molecular weight of 550.66 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S)-3-(4-methoxyphenyl)-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[[(2S)-3-(4-methoxyphenyl)-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]pyrrolidine-1-carboxamide
PubChem CID164627010
Molecular FormulaC30H38N4O6
Molecular Weight550.66 g/mol
Exact Mass550.28
IUPAC NameN-[(2S)-1-[[(2S)-3-(4-methoxyphenyl)-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]pyrrolidine-1-carboxamide
SMILESCOc1ccc(C[C@H](NC(=O)[C@H](C)NC(=O)N2CCCC2)C(=O)N[C@@H](Cc2ccccc2)C(=O)[C@@]2(C)CO2)cc1
InChIInChI=1S/C30H38N4O6/c1-20(31-29(38)34-15-7-8-16-34)27(36)33-25(18-22-11-13-23(39-3)14-12-22)28(37)32-24(26(35)30(2)19-40-30)17-21-9-5-4-6-10-21/h4-6,9-14,20,24-25H,7-8,15-19H2,1-3H3,(H,31,38)(H,32,37)(H,33,36)/t20-,24-,25-,30+/m0/s1
InChIKeyNUNIZFZGKPNEMD-NHPFZIKMSA-N
XLogP2.00
TPSA129.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.66
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(2S)-3-(4-methoxyphenyl)-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]pyrrolidine-1-carboxamide?
The IUPAC name of N-[(2S)-1-[[(2S)-3-(4-methoxyphenyl)-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]pyrrolidine-1-carboxamide (CID 164627010) is N-[(2S)-1-[[(2S)-3-(4-methoxyphenyl)-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]pyrrolidine-1-carboxamide.
What is the SMILES notation for N-[(2S)-1-[[(2S)-3-(4-methoxyphenyl)-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]pyrrolidine-1-carboxamide?
The canonical SMILES for N-[(2S)-1-[[(2S)-3-(4-methoxyphenyl)-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]pyrrolidine-1-carboxamide is COc1ccc(C[C@H](NC(=O)[C@H](C)NC(=O)N2CCCC2)C(=O)N[C@@H](Cc2ccccc2)C(=O)[C@@]2(C)CO2)cc1.
What is the InChIKey of N-[(2S)-1-[[(2S)-3-(4-methoxyphenyl)-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]pyrrolidine-1-carboxamide?
The InChIKey is NUNIZFZGKPNEMD-NHPFZIKMSA-N. The full InChI is InChI=1S/C30H38N4O6/c1-20(31-29(38)34-15-7-8-16-34)27(36)33-25(18-22-11-13-23(39-3)14-12-22)28(37)32-24(26(35)30(2)19-40-30)17-21-9-5-4-6-10-21/h4-6,9-14,20,24-25H,7-8,15-19H2,1-3H3,(H,31,38)(H,32,37)(H,33,36)/t20-,24-,25-,30+/m0/s1.
What are the key properties of N-[(2S)-1-[[(2S)-3-(4-methoxyphenyl)-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]pyrrolidine-1-carboxamide?
N-[(2S)-1-[[(2S)-3-(4-methoxyphenyl)-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]pyrrolidine-1-carboxamide has a molecular weight of 550.66 g/mol, XLogP of 2.00, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[(2S)-3-(4-methoxyphenyl)-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 164627010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).