(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-(2-ethylbutyl)pyrrolidine-2-carboxamide

C19H36N4O3 — CID 11417324

IUPAC(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-(2-ethylbutyl)pyrrolidine-2-carboxamide
SMILESCCC(CC)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)N)C(C)C
InChIInChI=1S/C19H36N4O3/c1-6-14(7-2)11-21-18(25)15-9-8-10-23(15)19(26)16(12(3)4)22-17(24)13(5)20/h12-16H,6-11,20H2,1-5H3,(H,21,25)(H,22,24)/t13-,15-,16-/m0/s1
InChIKeyXEUNZZQOODTMLJ-BPUTZDHNSA-N
MW368.52 g/mol
LogP1.02
Rot. Bonds9

About (2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-(2-ethylbutyl)pyrrolidine-2-carboxamide

(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-(2-ethylbutyl)pyrrolidine-2-carboxamide (PubChem CID 11417324) has the molecular formula C19H36N4O3 and a molecular weight of 368.52 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-(2-ethylbutyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-(2-ethylbutyl)pyrrolidine-2-carboxamide
PubChem CID11417324
Molecular FormulaC19H36N4O3
Molecular Weight368.52 g/mol
Exact Mass368.28
IUPAC Name(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-(2-ethylbutyl)pyrrolidine-2-carboxamide
SMILESCCC(CC)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)N)C(C)C
InChIInChI=1S/C19H36N4O3/c1-6-14(7-2)11-21-18(25)15-9-8-10-23(15)19(26)16(12(3)4)22-17(24)13(5)20/h12-16H,6-11,20H2,1-5H3,(H,21,25)(H,22,24)/t13-,15-,16-/m0/s1
InChIKeyXEUNZZQOODTMLJ-BPUTZDHNSA-N
XLogP1.02
TPSA104.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.52
LogP ≤ 51.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-(2-ethylbutyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-(2-ethylbutyl)pyrrolidine-2-carboxamide (CID 11417324) is (2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-(2-ethylbutyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-(2-ethylbutyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-(2-ethylbutyl)pyrrolidine-2-carboxamide is CCC(CC)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)N)C(C)C.
What is the InChIKey of (2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-(2-ethylbutyl)pyrrolidine-2-carboxamide?
The InChIKey is XEUNZZQOODTMLJ-BPUTZDHNSA-N. The full InChI is InChI=1S/C19H36N4O3/c1-6-14(7-2)11-21-18(25)15-9-8-10-23(15)19(26)16(12(3)4)22-17(24)13(5)20/h12-16H,6-11,20H2,1-5H3,(H,21,25)(H,22,24)/t13-,15-,16-/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-(2-ethylbutyl)pyrrolidine-2-carboxamide?
(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-(2-ethylbutyl)pyrrolidine-2-carboxamide has a molecular weight of 368.52 g/mol, XLogP of 1.02, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-(2-ethylbutyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 11417324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).