(2S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide

C23H35N5O4 — CID 58609608

IUPAC(2S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C(C)C
InChIInChI=1S/C23H35N5O4/c1-14(2)19(27-21(30)15(3)25-4)23(32)28-12-8-11-18(28)22(31)26-17(20(24)29)13-16-9-6-5-7-10-16/h5-7,9-10,14-15,17-19,25H,8,11-13H2,1-4H3,(H2,24,29)(H,26,31)(H,27,30)/t15-,17-,18-,19-/m0/s1
InChIKeyRZTONEAWEFUHTL-WNHJNPCNSA-N
MW445.56 g/mol
LogP-0.06
Rot. Bonds10

About (2S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide

(2S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide (PubChem CID 58609608) has the molecular formula C23H35N5O4 and a molecular weight of 445.56 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide
PubChem CID58609608
Molecular FormulaC23H35N5O4
Molecular Weight445.56 g/mol
Exact Mass445.27
IUPAC Name(2S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C(C)C
InChIInChI=1S/C23H35N5O4/c1-14(2)19(27-21(30)15(3)25-4)23(32)28-12-8-11-18(28)22(31)26-17(20(24)29)13-16-9-6-5-7-10-16/h5-7,9-10,14-15,17-19,25H,8,11-13H2,1-4H3,(H2,24,29)(H,26,31)(H,27,30)/t15-,17-,18-,19-/m0/s1
InChIKeyRZTONEAWEFUHTL-WNHJNPCNSA-N
XLogP-0.06
TPSA133.63 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.56
LogP ≤ 5-0.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide (CID 58609608) is (2S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C(C)C.
What is the InChIKey of (2S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide?
The InChIKey is RZTONEAWEFUHTL-WNHJNPCNSA-N. The full InChI is InChI=1S/C23H35N5O4/c1-14(2)19(27-21(30)15(3)25-4)23(32)28-12-8-11-18(28)22(31)26-17(20(24)29)13-16-9-6-5-7-10-16/h5-7,9-10,14-15,17-19,25H,8,11-13H2,1-4H3,(H2,24,29)(H,26,31)(H,27,30)/t15-,17-,18-,19-/m0/s1.
What are the key properties of (2S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide?
(2S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide has a molecular weight of 445.56 g/mol, XLogP of -0.06, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 58609608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).