(2S)-2-amino-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]pentanediamide

C16H25N7O4 — CID 14216890

IUPAC(2S)-2-amino-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]pentanediamide
SMILESNC(=O)CC[C@H](N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(N)=O
InChIInChI=1S/C16H25N7O4/c17-10(3-4-13(18)24)15(26)22-11(6-9-7-20-8-21-9)16(27)23-5-1-2-12(23)14(19)25/h7-8,10-12H,1-6,17H2,(H2,18,24)(H2,19,25)(H,20,21)(H,22,26)/t10-,11-,12-/m0/s1
InChIKeyOMVPJCGXXLHHPO-SRVKXCTJSA-N
MW379.42 g/mol
LogP-2.49
Rot. Bonds9

About (2S)-2-amino-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]pentanediamide

(2S)-2-amino-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]pentanediamide (PubChem CID 14216890) has the molecular formula C16H25N7O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is (2S)-2-amino-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]pentanediamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]pentanediamide
PubChem CID14216890
Molecular FormulaC16H25N7O4
Molecular Weight379.42 g/mol
Exact Mass379.20
IUPAC Name(2S)-2-amino-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]pentanediamide
SMILESNC(=O)CC[C@H](N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(N)=O
InChIInChI=1S/C16H25N7O4/c17-10(3-4-13(18)24)15(26)22-11(6-9-7-20-8-21-9)16(27)23-5-1-2-12(23)14(19)25/h7-8,10-12H,1-6,17H2,(H2,18,24)(H2,19,25)(H,20,21)(H,22,26)/t10-,11-,12-/m0/s1
InChIKeyOMVPJCGXXLHHPO-SRVKXCTJSA-N
XLogP-2.49
TPSA190.29 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 5-2.49
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

5-amino-2-[[1-[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid
CID 18496110
2-[[1-[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18483042
4-amino-5-[[1-[2-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]carbamoyl]pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 18265915
1-[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-4-carboxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carboxylic acid
CID 18264615
5-amino-2-[[1-[2-(2,6-diaminohexanoylamino)-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid
CID 18305757
(2R)-1-[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carboxamide
CID 16741068
5-(diaminomethylideneamino)-2-[[1-[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]pentanoic acid
CID 18480238
2-[[1-[2-[(2-amino-4-carboxybutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid
CID 18265910
4-amino-5-[[1-[2-(carboxymethylcarbamoyl)pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 18265914
4-amino-5-[2-[[1-[(4-amino-1-carboxy-4-oxobutyl)amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid
CID 22698342
4-amino-5-[[3-carboxy-1-[2-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 18263935
1-[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 18480151

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]pentanediamide?
The IUPAC name of (2S)-2-amino-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]pentanediamide (CID 14216890) is (2S)-2-amino-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]pentanediamide.
What is the SMILES notation for (2S)-2-amino-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]pentanediamide?
The canonical SMILES for (2S)-2-amino-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]pentanediamide is NC(=O)CC[C@H](N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(N)=O.
What is the InChIKey of (2S)-2-amino-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]pentanediamide?
The InChIKey is OMVPJCGXXLHHPO-SRVKXCTJSA-N. The full InChI is InChI=1S/C16H25N7O4/c17-10(3-4-13(18)24)15(26)22-11(6-9-7-20-8-21-9)16(27)23-5-1-2-12(23)14(19)25/h7-8,10-12H,1-6,17H2,(H2,18,24)(H2,19,25)(H,20,21)(H,22,26)/t10-,11-,12-/m0/s1.
What are the key properties of (2S)-2-amino-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]pentanediamide?
(2S)-2-amino-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]pentanediamide has a molecular weight of 379.42 g/mol, XLogP of -2.49, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]pentanediamide is sourced from PubChem (CID 14216890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).