(2S)-3-acetamido-2-[[2-[[4-(1H-imidazol-5-yl)-2-oxo-1-[(2S)-pyrrolidin-2-yl]butyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]propanoic acid

C29H36N6O5 — CID 67763536

IUPAC(2S)-3-acetamido-2-[[2-[[4-(1H-imidazol-5-yl)-2-oxo-1-[(2S)-pyrrolidin-2-yl]butyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]propanoic acid
SMILESCC(=O)NC[C@H](NC(=O)CN(Cc1cccc2ccccc12)C(C(=O)CCc1cnc[nH]1)[C@@H]1CCCN1)C(=O)O
InChIInChI=1S/C29H36N6O5/c1-19(36)32-15-25(29(39)40)34-27(38)17-35(16-21-8-4-7-20-6-2-3-9-23(20)21)28(24-10-5-13-31-24)26(37)12-11-22-14-30-18-33-22/h2-4,6-9,14,18,24-25,28,31H,5,10-13,15-17H2,1H3,(H,30,33)(H,32,36)(H,34,38)(H,39,40)/t24-,25-,28?/m0/s1
InChIKeyKFPPORHWWVUZBU-AMWOSJAMSA-N
MW548.64 g/mol
LogP1.39
Rot. Bonds14

About (2S)-3-acetamido-2-[[2-[[4-(1H-imidazol-5-yl)-2-oxo-1-[(2S)-pyrrolidin-2-yl]butyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]propanoic acid

(2S)-3-acetamido-2-[[2-[[4-(1H-imidazol-5-yl)-2-oxo-1-[(2S)-pyrrolidin-2-yl]butyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]propanoic acid (PubChem CID 67763536) has the molecular formula C29H36N6O5 and a molecular weight of 548.64 g/mol. Its IUPAC name is (2S)-3-acetamido-2-[[2-[[4-(1H-imidazol-5-yl)-2-oxo-1-[(2S)-pyrrolidin-2-yl]butyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-acetamido-2-[[2-[[4-(1H-imidazol-5-yl)-2-oxo-1-[(2S)-pyrrolidin-2-yl]butyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]propanoic acid
PubChem CID67763536
Molecular FormulaC29H36N6O5
Molecular Weight548.64 g/mol
Exact Mass548.27
IUPAC Name(2S)-3-acetamido-2-[[2-[[4-(1H-imidazol-5-yl)-2-oxo-1-[(2S)-pyrrolidin-2-yl]butyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]propanoic acid
SMILESCC(=O)NC[C@H](NC(=O)CN(Cc1cccc2ccccc12)C(C(=O)CCc1cnc[nH]1)[C@@H]1CCCN1)C(=O)O
InChIInChI=1S/C29H36N6O5/c1-19(36)32-15-25(29(39)40)34-27(38)17-35(16-21-8-4-7-20-6-2-3-9-23(20)21)28(24-10-5-13-31-24)26(37)12-11-22-14-30-18-33-22/h2-4,6-9,14,18,24-25,28,31H,5,10-13,15-17H2,1H3,(H,30,33)(H,32,36)(H,34,38)(H,39,40)/t24-,25-,28?/m0/s1
InChIKeyKFPPORHWWVUZBU-AMWOSJAMSA-N
XLogP1.39
TPSA156.52 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.64
LogP ≤ 51.39
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze (2S)-3-acetamido-2-[[2-[[4-(1H-imidazol-5-yl)-2-oxo-1-[(2S)-pyrrolidin-2-yl]butyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-acetamido-2-[[2-[[4-(1H-imidazol-5-yl)-2-oxo-1-[(2S)-pyrrolidin-2-yl]butyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]propanoic acid?
The IUPAC name of (2S)-3-acetamido-2-[[2-[[4-(1H-imidazol-5-yl)-2-oxo-1-[(2S)-pyrrolidin-2-yl]butyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]propanoic acid (CID 67763536) is (2S)-3-acetamido-2-[[2-[[4-(1H-imidazol-5-yl)-2-oxo-1-[(2S)-pyrrolidin-2-yl]butyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-acetamido-2-[[2-[[4-(1H-imidazol-5-yl)-2-oxo-1-[(2S)-pyrrolidin-2-yl]butyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-acetamido-2-[[2-[[4-(1H-imidazol-5-yl)-2-oxo-1-[(2S)-pyrrolidin-2-yl]butyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]propanoic acid is CC(=O)NC[C@H](NC(=O)CN(Cc1cccc2ccccc12)C(C(=O)CCc1cnc[nH]1)[C@@H]1CCCN1)C(=O)O.
What is the InChIKey of (2S)-3-acetamido-2-[[2-[[4-(1H-imidazol-5-yl)-2-oxo-1-[(2S)-pyrrolidin-2-yl]butyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]propanoic acid?
The InChIKey is KFPPORHWWVUZBU-AMWOSJAMSA-N. The full InChI is InChI=1S/C29H36N6O5/c1-19(36)32-15-25(29(39)40)34-27(38)17-35(16-21-8-4-7-20-6-2-3-9-23(20)21)28(24-10-5-13-31-24)26(37)12-11-22-14-30-18-33-22/h2-4,6-9,14,18,24-25,28,31H,5,10-13,15-17H2,1H3,(H,30,33)(H,32,36)(H,34,38)(H,39,40)/t24-,25-,28?/m0/s1.
What are the key properties of (2S)-3-acetamido-2-[[2-[[4-(1H-imidazol-5-yl)-2-oxo-1-[(2S)-pyrrolidin-2-yl]butyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]propanoic acid?
(2S)-3-acetamido-2-[[2-[[4-(1H-imidazol-5-yl)-2-oxo-1-[(2S)-pyrrolidin-2-yl]butyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]propanoic acid has a molecular weight of 548.64 g/mol, XLogP of 1.39, 14 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-acetamido-2-[[2-[[4-(1H-imidazol-5-yl)-2-oxo-1-[(2S)-pyrrolidin-2-yl]butyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]propanoic acid is sourced from PubChem (CID 67763536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).