(2S)-1-[(2S,3R)-3-amino-2-hydroxy-5-methylhexanoyl]-N-[(2S)-1-amino-1-oxopropan-2-yl]pyrrolidine-2-carboxamide

C15H28N4O4 — CID 11724034

IUPAC(2S)-1-[(2S,3R)-3-amino-2-hydroxy-5-methylhexanoyl]-N-[(2S)-1-amino-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
SMILESCC(C)C[C@@H](N)[C@H](O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(N)=O
InChIInChI=1S/C15H28N4O4/c1-8(2)7-10(16)12(20)15(23)19-6-4-5-11(19)14(22)18-9(3)13(17)21/h8-12,20H,4-7,16H2,1-3H3,(H2,17,21)(H,18,22)/t9-,10+,11-,12-/m0/s1
InChIKeyPDGQBIYMLALKTR-USZNOCQGSA-N
MW328.41 g/mol
LogP-1.30
Rot. Bonds7

About (2S)-1-[(2S,3R)-3-amino-2-hydroxy-5-methylhexanoyl]-N-[(2S)-1-amino-1-oxopropan-2-yl]pyrrolidine-2-carboxamide

(2S)-1-[(2S,3R)-3-amino-2-hydroxy-5-methylhexanoyl]-N-[(2S)-1-amino-1-oxopropan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 11724034) has the molecular formula C15H28N4O4 and a molecular weight of 328.41 g/mol. Its IUPAC name is (2S)-1-[(2S,3R)-3-amino-2-hydroxy-5-methylhexanoyl]-N-[(2S)-1-amino-1-oxopropan-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2S,3R)-3-amino-2-hydroxy-5-methylhexanoyl]-N-[(2S)-1-amino-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
PubChem CID11724034
Molecular FormulaC15H28N4O4
Molecular Weight328.41 g/mol
Exact Mass328.21
IUPAC Name(2S)-1-[(2S,3R)-3-amino-2-hydroxy-5-methylhexanoyl]-N-[(2S)-1-amino-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
SMILESCC(C)C[C@@H](N)[C@H](O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(N)=O
InChIInChI=1S/C15H28N4O4/c1-8(2)7-10(16)12(20)15(23)19-6-4-5-11(19)14(22)18-9(3)13(17)21/h8-12,20H,4-7,16H2,1-3H3,(H2,17,21)(H,18,22)/t9-,10+,11-,12-/m0/s1
InChIKeyPDGQBIYMLALKTR-USZNOCQGSA-N
XLogP-1.30
TPSA138.75 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 5-1.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-[(2R)-1-amino-1-oxopropan-2-yl]-1-[(2S)-2,6-diamino-7-methyloctanoyl]pyrrolidine-2-carboxamide
CID 140529274
CID 20627181
CID 20627181
(2S)-1-[(2S,3R)-3-amino-2-hydroxy-5-methylhexanoyl]-N-[(2S)-4-methyl-1-(2-naphthalen-2-ylethylamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
CID 171509755
(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]propanoic acid
CID 11444521
2-[[2-[[1-(2-amino-3-hydroxypropanoyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]propanoic acid
CID 18742901
N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-1-[(2S)-1-[(2S)-2-amino-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
CID 126684190
N-(1-amino-3-hydroxy-1-oxobutan-2-yl)-1-[1-(2-amino-3-hydroxypropanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
CID 78046187
5-amino-2-[2-[[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]amino]propanoylamino]-5-oxopentanoic acid
CID 18299943
2-[[1-[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid
CID 18298076
(2S)-2-[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid
CID 15515688
(2S)-1-[(2R)-2-[[(2S)-1-[(2R)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 71419442
(2S)-1-[(2S,3R)-3-amino-2-hydroxy-5-methylhexanoyl]-N-[(2S)-1-[2-(1H-indol-6-yl)ethylamino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
CID 171509796

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S,3R)-3-amino-2-hydroxy-5-methylhexanoyl]-N-[(2S)-1-amino-1-oxopropan-2-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2S,3R)-3-amino-2-hydroxy-5-methylhexanoyl]-N-[(2S)-1-amino-1-oxopropan-2-yl]pyrrolidine-2-carboxamide (CID 11724034) is (2S)-1-[(2S,3R)-3-amino-2-hydroxy-5-methylhexanoyl]-N-[(2S)-1-amino-1-oxopropan-2-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2S,3R)-3-amino-2-hydroxy-5-methylhexanoyl]-N-[(2S)-1-amino-1-oxopropan-2-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2S,3R)-3-amino-2-hydroxy-5-methylhexanoyl]-N-[(2S)-1-amino-1-oxopropan-2-yl]pyrrolidine-2-carboxamide is CC(C)C[C@@H](N)[C@H](O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(N)=O.
What is the InChIKey of (2S)-1-[(2S,3R)-3-amino-2-hydroxy-5-methylhexanoyl]-N-[(2S)-1-amino-1-oxopropan-2-yl]pyrrolidine-2-carboxamide?
The InChIKey is PDGQBIYMLALKTR-USZNOCQGSA-N. The full InChI is InChI=1S/C15H28N4O4/c1-8(2)7-10(16)12(20)15(23)19-6-4-5-11(19)14(22)18-9(3)13(17)21/h8-12,20H,4-7,16H2,1-3H3,(H2,17,21)(H,18,22)/t9-,10+,11-,12-/m0/s1.
What are the key properties of (2S)-1-[(2S,3R)-3-amino-2-hydroxy-5-methylhexanoyl]-N-[(2S)-1-amino-1-oxopropan-2-yl]pyrrolidine-2-carboxamide?
(2S)-1-[(2S,3R)-3-amino-2-hydroxy-5-methylhexanoyl]-N-[(2S)-1-amino-1-oxopropan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 328.41 g/mol, XLogP of -1.30, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S,3R)-3-amino-2-hydroxy-5-methylhexanoyl]-N-[(2S)-1-amino-1-oxopropan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 11724034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).