(2S)-1-[(3R,4S)-4-amino-3-hydroxy-6-methylheptanoyl]-N-[(2S)-1-amino-1-oxopropan-2-yl]pyrrolidine-2-carboxamide

C16H30N4O4 — CID 10521264

IUPAC(2S)-1-[(3R,4S)-4-amino-3-hydroxy-6-methylheptanoyl]-N-[(2S)-1-amino-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
SMILESCC(C)C[C@H](N)[C@H](O)CC(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(N)=O
InChIInChI=1S/C16H30N4O4/c1-9(2)7-11(17)13(21)8-14(22)20-6-4-5-12(20)16(24)19-10(3)15(18)23/h9-13,21H,4-8,17H2,1-3H3,(H2,18,23)(H,19,24)/t10-,11-,12-,13+/m0/s1
InChIKeyFRDYHGMXWCWIGC-ZDEQEGDKSA-N
MW342.44 g/mol
LogP-0.91
Rot. Bonds8

About (2S)-1-[(3R,4S)-4-amino-3-hydroxy-6-methylheptanoyl]-N-[(2S)-1-amino-1-oxopropan-2-yl]pyrrolidine-2-carboxamide

(2S)-1-[(3R,4S)-4-amino-3-hydroxy-6-methylheptanoyl]-N-[(2S)-1-amino-1-oxopropan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 10521264) has the molecular formula C16H30N4O4 and a molecular weight of 342.44 g/mol. Its IUPAC name is (2S)-1-[(3R,4S)-4-amino-3-hydroxy-6-methylheptanoyl]-N-[(2S)-1-amino-1-oxopropan-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(3R,4S)-4-amino-3-hydroxy-6-methylheptanoyl]-N-[(2S)-1-amino-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
PubChem CID10521264
Molecular FormulaC16H30N4O4
Molecular Weight342.44 g/mol
Exact Mass342.23
IUPAC Name(2S)-1-[(3R,4S)-4-amino-3-hydroxy-6-methylheptanoyl]-N-[(2S)-1-amino-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
SMILESCC(C)C[C@H](N)[C@H](O)CC(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(N)=O
InChIInChI=1S/C16H30N4O4/c1-9(2)7-11(17)13(21)8-14(22)20-6-4-5-12(20)16(24)19-10(3)15(18)23/h9-13,21H,4-8,17H2,1-3H3,(H2,18,23)(H,19,24)/t10-,11-,12-,13+/m0/s1
InChIKeyFRDYHGMXWCWIGC-ZDEQEGDKSA-N
XLogP-0.91
TPSA138.75 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 5-0.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(3R,4S)-4-amino-3-hydroxy-6-methylheptanoyl]-N-[(2S)-1-amino-1-oxopropan-2-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(3R,4S)-4-amino-3-hydroxy-6-methylheptanoyl]-N-[(2S)-1-amino-1-oxopropan-2-yl]pyrrolidine-2-carboxamide (CID 10521264) is (2S)-1-[(3R,4S)-4-amino-3-hydroxy-6-methylheptanoyl]-N-[(2S)-1-amino-1-oxopropan-2-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(3R,4S)-4-amino-3-hydroxy-6-methylheptanoyl]-N-[(2S)-1-amino-1-oxopropan-2-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(3R,4S)-4-amino-3-hydroxy-6-methylheptanoyl]-N-[(2S)-1-amino-1-oxopropan-2-yl]pyrrolidine-2-carboxamide is CC(C)C[C@H](N)[C@H](O)CC(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(N)=O.
What is the InChIKey of (2S)-1-[(3R,4S)-4-amino-3-hydroxy-6-methylheptanoyl]-N-[(2S)-1-amino-1-oxopropan-2-yl]pyrrolidine-2-carboxamide?
The InChIKey is FRDYHGMXWCWIGC-ZDEQEGDKSA-N. The full InChI is InChI=1S/C16H30N4O4/c1-9(2)7-11(17)13(21)8-14(22)20-6-4-5-12(20)16(24)19-10(3)15(18)23/h9-13,21H,4-8,17H2,1-3H3,(H2,18,23)(H,19,24)/t10-,11-,12-,13+/m0/s1.
What are the key properties of (2S)-1-[(3R,4S)-4-amino-3-hydroxy-6-methylheptanoyl]-N-[(2S)-1-amino-1-oxopropan-2-yl]pyrrolidine-2-carboxamide?
(2S)-1-[(3R,4S)-4-amino-3-hydroxy-6-methylheptanoyl]-N-[(2S)-1-amino-1-oxopropan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 342.44 g/mol, XLogP of -0.91, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(3R,4S)-4-amino-3-hydroxy-6-methylheptanoyl]-N-[(2S)-1-amino-1-oxopropan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 10521264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).