(2S)-1-[(2S,3S)-2-acetamido-3-methylpentanoyl]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide

C22H33N3O4 — CID 23585939

IUPAC(2S)-1-[(2S,3S)-2-acetamido-3-methylpentanoyl]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide
SMILESCC[C@H](C)[C@H](NC(C)=O)C(=O)N1CCC[C@H]1C(=O)N[C@H](CO)Cc1ccccc1
InChIInChI=1S/C22H33N3O4/c1-4-15(2)20(23-16(3)27)22(29)25-12-8-11-19(25)21(28)24-18(14-26)13-17-9-6-5-7-10-17/h5-7,9-10,15,18-20,26H,4,8,11-14H2,1-3H3,(H,23,27)(H,24,28)/t15-,18-,19-,20-/m0/s1
InChIKeyIZFRJYCEPCJTCL-KNTRFNDTSA-N
MW403.52 g/mol
LogP1.25
Rot. Bonds9

About (2S)-1-[(2S,3S)-2-acetamido-3-methylpentanoyl]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide

(2S)-1-[(2S,3S)-2-acetamido-3-methylpentanoyl]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 23585939) has the molecular formula C22H33N3O4 and a molecular weight of 403.52 g/mol. Its IUPAC name is (2S)-1-[(2S,3S)-2-acetamido-3-methylpentanoyl]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2S,3S)-2-acetamido-3-methylpentanoyl]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide
PubChem CID23585939
Molecular FormulaC22H33N3O4
Molecular Weight403.52 g/mol
Exact Mass403.25
IUPAC Name(2S)-1-[(2S,3S)-2-acetamido-3-methylpentanoyl]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide
SMILESCC[C@H](C)[C@H](NC(C)=O)C(=O)N1CCC[C@H]1C(=O)N[C@H](CO)Cc1ccccc1
InChIInChI=1S/C22H33N3O4/c1-4-15(2)20(23-16(3)27)22(29)25-12-8-11-19(25)21(28)24-18(14-26)13-17-9-6-5-7-10-17/h5-7,9-10,15,18-20,26H,4,8,11-14H2,1-3H3,(H,23,27)(H,24,28)/t15-,18-,19-,20-/m0/s1
InChIKeyIZFRJYCEPCJTCL-KNTRFNDTSA-N
XLogP1.25
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.52
LogP ≤ 51.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S,3S)-2-acetamido-3-methylpentanoyl]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2S,3S)-2-acetamido-3-methylpentanoyl]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide (CID 23585939) is (2S)-1-[(2S,3S)-2-acetamido-3-methylpentanoyl]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2S,3S)-2-acetamido-3-methylpentanoyl]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2S,3S)-2-acetamido-3-methylpentanoyl]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide is CC[C@H](C)[C@H](NC(C)=O)C(=O)N1CCC[C@H]1C(=O)N[C@H](CO)Cc1ccccc1.
What is the InChIKey of (2S)-1-[(2S,3S)-2-acetamido-3-methylpentanoyl]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide?
The InChIKey is IZFRJYCEPCJTCL-KNTRFNDTSA-N. The full InChI is InChI=1S/C22H33N3O4/c1-4-15(2)20(23-16(3)27)22(29)25-12-8-11-19(25)21(28)24-18(14-26)13-17-9-6-5-7-10-17/h5-7,9-10,15,18-20,26H,4,8,11-14H2,1-3H3,(H,23,27)(H,24,28)/t15-,18-,19-,20-/m0/s1.
What are the key properties of (2S)-1-[(2S,3S)-2-acetamido-3-methylpentanoyl]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide?
(2S)-1-[(2S,3S)-2-acetamido-3-methylpentanoyl]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 403.52 g/mol, XLogP of 1.25, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S,3S)-2-acetamido-3-methylpentanoyl]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 23585939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).