(2S)-N-[(1R)-1-cyano-2-phenylmethoxyethyl]-4-methyl-2-[[2-(5-methyl-1H-imidazol-4-yl)acetyl]amino]pentanamide

C22H29N5O3 — CID 23648427

IUPAC(2S)-N-[(1R)-1-cyano-2-phenylmethoxyethyl]-4-methyl-2-[[2-(5-methyl-1H-imidazol-4-yl)acetyl]amino]pentanamide
SMILESCc1[nH]cnc1CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C#N)COCc1ccccc1
InChIInChI=1S/C22H29N5O3/c1-15(2)9-20(27-21(28)10-19-16(3)24-14-25-19)22(29)26-18(11-23)13-30-12-17-7-5-4-6-8-17/h4-8,14-15,18,20H,9-10,12-13H2,1-3H3,(H,24,25)(H,26,29)(H,27,28)/t18-,20+/m1/s1
InChIKeyXMXQTAXOTWDYTP-QUCCMNQESA-N
MW411.51 g/mol
LogP2.02
Rot. Bonds11

About (2S)-N-[(1R)-1-cyano-2-phenylmethoxyethyl]-4-methyl-2-[[2-(5-methyl-1H-imidazol-4-yl)acetyl]amino]pentanamide

(2S)-N-[(1R)-1-cyano-2-phenylmethoxyethyl]-4-methyl-2-[[2-(5-methyl-1H-imidazol-4-yl)acetyl]amino]pentanamide (PubChem CID 23648427) has the molecular formula C22H29N5O3 and a molecular weight of 411.51 g/mol. Its IUPAC name is (2S)-N-[(1R)-1-cyano-2-phenylmethoxyethyl]-4-methyl-2-[[2-(5-methyl-1H-imidazol-4-yl)acetyl]amino]pentanamide.

Molecular Properties

Compound Name(2S)-N-[(1R)-1-cyano-2-phenylmethoxyethyl]-4-methyl-2-[[2-(5-methyl-1H-imidazol-4-yl)acetyl]amino]pentanamide
PubChem CID23648427
Molecular FormulaC22H29N5O3
Molecular Weight411.51 g/mol
Exact Mass411.23
IUPAC Name(2S)-N-[(1R)-1-cyano-2-phenylmethoxyethyl]-4-methyl-2-[[2-(5-methyl-1H-imidazol-4-yl)acetyl]amino]pentanamide
SMILESCc1[nH]cnc1CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C#N)COCc1ccccc1
InChIInChI=1S/C22H29N5O3/c1-15(2)9-20(27-21(28)10-19-16(3)24-14-25-19)22(29)26-18(11-23)13-30-12-17-7-5-4-6-8-17/h4-8,14-15,18,20H,9-10,12-13H2,1-3H3,(H,24,25)(H,26,29)(H,27,28)/t18-,20+/m1/s1
InChIKeyXMXQTAXOTWDYTP-QUCCMNQESA-N
XLogP2.02
TPSA119.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1R)-1-cyano-2-phenylmethoxyethyl]-4-methyl-2-[[2-(5-methyl-1H-imidazol-4-yl)acetyl]amino]pentanamide?
The IUPAC name of (2S)-N-[(1R)-1-cyano-2-phenylmethoxyethyl]-4-methyl-2-[[2-(5-methyl-1H-imidazol-4-yl)acetyl]amino]pentanamide (CID 23648427) is (2S)-N-[(1R)-1-cyano-2-phenylmethoxyethyl]-4-methyl-2-[[2-(5-methyl-1H-imidazol-4-yl)acetyl]amino]pentanamide.
What is the SMILES notation for (2S)-N-[(1R)-1-cyano-2-phenylmethoxyethyl]-4-methyl-2-[[2-(5-methyl-1H-imidazol-4-yl)acetyl]amino]pentanamide?
The canonical SMILES for (2S)-N-[(1R)-1-cyano-2-phenylmethoxyethyl]-4-methyl-2-[[2-(5-methyl-1H-imidazol-4-yl)acetyl]amino]pentanamide is Cc1[nH]cnc1CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C#N)COCc1ccccc1.
What is the InChIKey of (2S)-N-[(1R)-1-cyano-2-phenylmethoxyethyl]-4-methyl-2-[[2-(5-methyl-1H-imidazol-4-yl)acetyl]amino]pentanamide?
The InChIKey is XMXQTAXOTWDYTP-QUCCMNQESA-N. The full InChI is InChI=1S/C22H29N5O3/c1-15(2)9-20(27-21(28)10-19-16(3)24-14-25-19)22(29)26-18(11-23)13-30-12-17-7-5-4-6-8-17/h4-8,14-15,18,20H,9-10,12-13H2,1-3H3,(H,24,25)(H,26,29)(H,27,28)/t18-,20+/m1/s1.
What are the key properties of (2S)-N-[(1R)-1-cyano-2-phenylmethoxyethyl]-4-methyl-2-[[2-(5-methyl-1H-imidazol-4-yl)acetyl]amino]pentanamide?
(2S)-N-[(1R)-1-cyano-2-phenylmethoxyethyl]-4-methyl-2-[[2-(5-methyl-1H-imidazol-4-yl)acetyl]amino]pentanamide has a molecular weight of 411.51 g/mol, XLogP of 2.02, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1R)-1-cyano-2-phenylmethoxyethyl]-4-methyl-2-[[2-(5-methyl-1H-imidazol-4-yl)acetyl]amino]pentanamide is sourced from PubChem (CID 23648427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).