(2S)-1-[(2S)-5-amino-2-[[(2S)-2-amino-3-cyclohexylpropanoyl]amino]pentanoyl]pyrrolidine-2-carboxylic acid

C19H34N4O4 — CID 11773488

IUPAC(2S)-1-[(2S)-5-amino-2-[[(2S)-2-amino-3-cyclohexylpropanoyl]amino]pentanoyl]pyrrolidine-2-carboxylic acid
SMILESNCCC[C@H](NC(=O)[C@@H](N)CC1CCCCC1)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C19H34N4O4/c20-10-4-8-15(18(25)23-11-5-9-16(23)19(26)27)22-17(24)14(21)12-13-6-2-1-3-7-13/h13-16H,1-12,20-21H2,(H,22,24)(H,26,27)/t14-,15-,16-/m0/s1
InChIKeyKBXXZPLVGHQBRN-JYJNAYRXSA-N
MW382.51 g/mol
LogP0.58
Rot. Bonds9

About (2S)-1-[(2S)-5-amino-2-[[(2S)-2-amino-3-cyclohexylpropanoyl]amino]pentanoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[(2S)-5-amino-2-[[(2S)-2-amino-3-cyclohexylpropanoyl]amino]pentanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 11773488) has the molecular formula C19H34N4O4 and a molecular weight of 382.51 g/mol. Its IUPAC name is (2S)-1-[(2S)-5-amino-2-[[(2S)-2-amino-3-cyclohexylpropanoyl]amino]pentanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(2S)-5-amino-2-[[(2S)-2-amino-3-cyclohexylpropanoyl]amino]pentanoyl]pyrrolidine-2-carboxylic acid
PubChem CID11773488
Molecular FormulaC19H34N4O4
Molecular Weight382.51 g/mol
Exact Mass382.26
IUPAC Name(2S)-1-[(2S)-5-amino-2-[[(2S)-2-amino-3-cyclohexylpropanoyl]amino]pentanoyl]pyrrolidine-2-carboxylic acid
SMILESNCCC[C@H](NC(=O)[C@@H](N)CC1CCCCC1)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C19H34N4O4/c20-10-4-8-15(18(25)23-11-5-9-16(23)19(26)27)22-17(24)14(21)12-13-6-2-1-3-7-13/h13-16H,1-12,20-21H2,(H,22,24)(H,26,27)/t14-,15-,16-/m0/s1
InChIKeyKBXXZPLVGHQBRN-JYJNAYRXSA-N
XLogP0.58
TPSA138.75 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 50.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-5-amino-2-[[(2S)-2-amino-3-cyclohexylpropanoyl]amino]pentanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(2S)-5-amino-2-[[(2S)-2-amino-3-cyclohexylpropanoyl]amino]pentanoyl]pyrrolidine-2-carboxylic acid (CID 11773488) is (2S)-1-[(2S)-5-amino-2-[[(2S)-2-amino-3-cyclohexylpropanoyl]amino]pentanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(2S)-5-amino-2-[[(2S)-2-amino-3-cyclohexylpropanoyl]amino]pentanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(2S)-5-amino-2-[[(2S)-2-amino-3-cyclohexylpropanoyl]amino]pentanoyl]pyrrolidine-2-carboxylic acid is NCCC[C@H](NC(=O)[C@@H](N)CC1CCCCC1)C(=O)N1CCC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-[(2S)-5-amino-2-[[(2S)-2-amino-3-cyclohexylpropanoyl]amino]pentanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is KBXXZPLVGHQBRN-JYJNAYRXSA-N. The full InChI is InChI=1S/C19H34N4O4/c20-10-4-8-15(18(25)23-11-5-9-16(23)19(26)27)22-17(24)14(21)12-13-6-2-1-3-7-13/h13-16H,1-12,20-21H2,(H,22,24)(H,26,27)/t14-,15-,16-/m0/s1.
What are the key properties of (2S)-1-[(2S)-5-amino-2-[[(2S)-2-amino-3-cyclohexylpropanoyl]amino]pentanoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[(2S)-5-amino-2-[[(2S)-2-amino-3-cyclohexylpropanoyl]amino]pentanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 382.51 g/mol, XLogP of 0.58, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-5-amino-2-[[(2S)-2-amino-3-cyclohexylpropanoyl]amino]pentanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 11773488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).