(2S,4R)-4-[acetyl(amino)amino]-N-[(1R)-1-(1,3-benzoxazol-2-yl)-3-phenylpropyl]pyrrolidine-2-carboxamide

C23H27N5O3 — CID 70176914

IUPAC(2S,4R)-4-[acetyl(amino)amino]-N-[(1R)-1-(1,3-benzoxazol-2-yl)-3-phenylpropyl]pyrrolidine-2-carboxamide
SMILESCC(=O)N(N)[C@H]1CN[C@H](C(=O)N[C@H](CCc2ccccc2)c2nc3ccccc3o2)C1
InChIInChI=1S/C23H27N5O3/c1-15(29)28(24)17-13-20(25-14-17)22(30)26-19(12-11-16-7-3-2-4-8-16)23-27-18-9-5-6-10-21(18)31-23/h2-10,17,19-20,25H,11-14,24H2,1H3,(H,26,30)/t17-,19-,20+/m1/s1
InChIKeyBPESKARWRGJUAH-RLLQIKCJSA-N
MW421.50 g/mol
LogP2.07
Rot. Bonds7

About (2S,4R)-4-[acetyl(amino)amino]-N-[(1R)-1-(1,3-benzoxazol-2-yl)-3-phenylpropyl]pyrrolidine-2-carboxamide

(2S,4R)-4-[acetyl(amino)amino]-N-[(1R)-1-(1,3-benzoxazol-2-yl)-3-phenylpropyl]pyrrolidine-2-carboxamide (PubChem CID 70176914) has the molecular formula C23H27N5O3 and a molecular weight of 421.50 g/mol. Its IUPAC name is (2S,4R)-4-[acetyl(amino)amino]-N-[(1R)-1-(1,3-benzoxazol-2-yl)-3-phenylpropyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-[acetyl(amino)amino]-N-[(1R)-1-(1,3-benzoxazol-2-yl)-3-phenylpropyl]pyrrolidine-2-carboxamide
PubChem CID70176914
Molecular FormulaC23H27N5O3
Molecular Weight421.50 g/mol
Exact Mass421.21
IUPAC Name(2S,4R)-4-[acetyl(amino)amino]-N-[(1R)-1-(1,3-benzoxazol-2-yl)-3-phenylpropyl]pyrrolidine-2-carboxamide
SMILESCC(=O)N(N)[C@H]1CN[C@H](C(=O)N[C@H](CCc2ccccc2)c2nc3ccccc3o2)C1
InChIInChI=1S/C23H27N5O3/c1-15(29)28(24)17-13-20(25-14-17)22(30)26-19(12-11-16-7-3-2-4-8-16)23-27-18-9-5-6-10-21(18)31-23/h2-10,17,19-20,25H,11-14,24H2,1H3,(H,26,30)/t17-,19-,20+/m1/s1
InChIKeyBPESKARWRGJUAH-RLLQIKCJSA-N
XLogP2.07
TPSA113.49 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-[acetyl(amino)amino]-N-[(1R)-1-(1,3-benzoxazol-2-yl)-3-phenylpropyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-[acetyl(amino)amino]-N-[(1R)-1-(1,3-benzoxazol-2-yl)-3-phenylpropyl]pyrrolidine-2-carboxamide (CID 70176914) is (2S,4R)-4-[acetyl(amino)amino]-N-[(1R)-1-(1,3-benzoxazol-2-yl)-3-phenylpropyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-[acetyl(amino)amino]-N-[(1R)-1-(1,3-benzoxazol-2-yl)-3-phenylpropyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-[acetyl(amino)amino]-N-[(1R)-1-(1,3-benzoxazol-2-yl)-3-phenylpropyl]pyrrolidine-2-carboxamide is CC(=O)N(N)[C@H]1CN[C@H](C(=O)N[C@H](CCc2ccccc2)c2nc3ccccc3o2)C1.
What is the InChIKey of (2S,4R)-4-[acetyl(amino)amino]-N-[(1R)-1-(1,3-benzoxazol-2-yl)-3-phenylpropyl]pyrrolidine-2-carboxamide?
The InChIKey is BPESKARWRGJUAH-RLLQIKCJSA-N. The full InChI is InChI=1S/C23H27N5O3/c1-15(29)28(24)17-13-20(25-14-17)22(30)26-19(12-11-16-7-3-2-4-8-16)23-27-18-9-5-6-10-21(18)31-23/h2-10,17,19-20,25H,11-14,24H2,1H3,(H,26,30)/t17-,19-,20+/m1/s1.
What are the key properties of (2S,4R)-4-[acetyl(amino)amino]-N-[(1R)-1-(1,3-benzoxazol-2-yl)-3-phenylpropyl]pyrrolidine-2-carboxamide?
(2S,4R)-4-[acetyl(amino)amino]-N-[(1R)-1-(1,3-benzoxazol-2-yl)-3-phenylpropyl]pyrrolidine-2-carboxamide has a molecular weight of 421.50 g/mol, XLogP of 2.07, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-[acetyl(amino)amino]-N-[(1R)-1-(1,3-benzoxazol-2-yl)-3-phenylpropyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 70176914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).