(2S)-N-[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide

C19H35N5O4 — CID 23646361

IUPAC(2S)-N-[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide
SMILESCC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)N)C(C)C)C(N)=O
InChIInChI=1S/C19H35N5O4/c1-6-11(4)15(16(21)25)23-18(27)13-8-7-9-24(13)19(28)14(10(2)3)22-17(26)12(5)20/h10-15H,6-9,20H2,1-5H3,(H2,21,25)(H,22,26)(H,23,27)/t11-,12-,13-,14-,15-/m0/s1
InChIKeyJHPFUTHPFNABKY-YTFOTSKYSA-N
MW397.52 g/mol
LogP-0.52
Rot. Bonds9

About (2S)-N-[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide

(2S)-N-[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide (PubChem CID 23646361) has the molecular formula C19H35N5O4 and a molecular weight of 397.52 g/mol. Its IUPAC name is (2S)-N-[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide
PubChem CID23646361
Molecular FormulaC19H35N5O4
Molecular Weight397.52 g/mol
Exact Mass397.27
IUPAC Name(2S)-N-[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide
SMILESCC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)N)C(C)C)C(N)=O
InChIInChI=1S/C19H35N5O4/c1-6-11(4)15(16(21)25)23-18(27)13-8-7-9-24(13)19(28)14(10(2)3)22-17(26)12(5)20/h10-15H,6-9,20H2,1-5H3,(H2,21,25)(H,22,26)(H,23,27)/t11-,12-,13-,14-,15-/m0/s1
InChIKeyJHPFUTHPFNABKY-YTFOTSKYSA-N
XLogP-0.52
TPSA147.62 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 5-0.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide (CID 23646361) is (2S)-N-[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide is CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)N)C(C)C)C(N)=O.
What is the InChIKey of (2S)-N-[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide?
The InChIKey is JHPFUTHPFNABKY-YTFOTSKYSA-N. The full InChI is InChI=1S/C19H35N5O4/c1-6-11(4)15(16(21)25)23-18(27)13-8-7-9-24(13)19(28)14(10(2)3)22-17(26)12(5)20/h10-15H,6-9,20H2,1-5H3,(H2,21,25)(H,22,26)(H,23,27)/t11-,12-,13-,14-,15-/m0/s1.
What are the key properties of (2S)-N-[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide?
(2S)-N-[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide has a molecular weight of 397.52 g/mol, XLogP of -0.52, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 23646361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).