(3S)-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-1-[(3S)-1-[(2S,3R)-3-hydroxy-2-methylbutanoyl]pyrrolidine-3-carbonyl]pyrrolidine-3-carboxamide

C19H32N4O6 — CID 130258507

IUPAC(3S)-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-1-[(3S)-1-[(2S,3R)-3-hydroxy-2-methylbutanoyl]pyrrolidine-3-carbonyl]pyrrolidine-3-carboxamide
SMILESC[C@H](C(=O)N1CC[C@H](C(=O)N2CC[C@H](C(=O)N[C@H](C(N)=O)[C@@H](C)O)C2)C1)[C@@H](C)O
InChIInChI=1S/C19H32N4O6/c1-10(11(2)24)18(28)22-7-5-14(9-22)19(29)23-6-4-13(8-23)17(27)21-15(12(3)25)16(20)26/h10-15,24-25H,4-9H2,1-3H3,(H2,20,26)(H,21,27)/t10-,11+,12+,13-,14-,15-/m0/s1
InChIKeyNHKWSMSGZXWSSK-RHTUOURWSA-N
MW412.49 g/mol
LogP-1.95
Rot. Bonds7

About (3S)-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-1-[(3S)-1-[(2S,3R)-3-hydroxy-2-methylbutanoyl]pyrrolidine-3-carbonyl]pyrrolidine-3-carboxamide

(3S)-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-1-[(3S)-1-[(2S,3R)-3-hydroxy-2-methylbutanoyl]pyrrolidine-3-carbonyl]pyrrolidine-3-carboxamide (PubChem CID 130258507) has the molecular formula C19H32N4O6 and a molecular weight of 412.49 g/mol. Its IUPAC name is (3S)-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-1-[(3S)-1-[(2S,3R)-3-hydroxy-2-methylbutanoyl]pyrrolidine-3-carbonyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-1-[(3S)-1-[(2S,3R)-3-hydroxy-2-methylbutanoyl]pyrrolidine-3-carbonyl]pyrrolidine-3-carboxamide
PubChem CID130258507
Molecular FormulaC19H32N4O6
Molecular Weight412.49 g/mol
Exact Mass412.23
IUPAC Name(3S)-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-1-[(3S)-1-[(2S,3R)-3-hydroxy-2-methylbutanoyl]pyrrolidine-3-carbonyl]pyrrolidine-3-carboxamide
SMILESC[C@H](C(=O)N1CC[C@H](C(=O)N2CC[C@H](C(=O)N[C@H](C(N)=O)[C@@H](C)O)C2)C1)[C@@H](C)O
InChIInChI=1S/C19H32N4O6/c1-10(11(2)24)18(28)22-7-5-14(9-22)19(29)23-6-4-13(8-23)17(27)21-15(12(3)25)16(20)26/h10-15,24-25H,4-9H2,1-3H3,(H2,20,26)(H,21,27)/t10-,11+,12+,13-,14-,15-/m0/s1
InChIKeyNHKWSMSGZXWSSK-RHTUOURWSA-N
XLogP-1.95
TPSA153.27 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 5-1.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (3S)-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-1-[(3S)-1-[(2S,3R)-3-hydroxy-2-methylbutanoyl]pyrrolidine-3-carbonyl]pyrrolidine-3-carboxamide with MolForge

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Related Compounds

N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-1-(pyrrolidine-3-carbonyl)pyrrolidine-3-carboxamide
CID 130237986
(3S)-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-3-carboxamide
CID 130238024
(3S)-1-[(2S)-1-[(2S,3R)-2-amino-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]pyrrolidine-3-carboxamide
CID 130238042
[(2S,3R)-4-[(3R)-3-[(3R)-3-[[(2S,3R)-4-amino-3-hydroxy-4-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-hydroxy-4-oxobutan-2-yl]carbamic acid
CID 118678862
[(2S,3R)-1-[(3R)-3-[(2R)-2-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]carbamic acid
CID 130238026
(3R)-3-[(3S)-3-[[(2S,3R)-4-amino-3-hydroxy-4-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylic acid
CID 118678754
(3S)-3-[(2S)-2-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylic acid
CID 130238004
N-[1-(3,4-dimethylpiperidin-1-yl)-3-hydroxy-1-oxobutan-2-yl]cyclopropanecarboxamide
CID 110016705
benzyl N-[(2S,3R)-1-[(3S)-3-[(2S)-2-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]carbamate
CID 118687271
N-[3-hydroxy-1-oxo-1-(4-propan-2-ylpiperidin-1-yl)butan-2-yl]cyclopropanecarboxamide
CID 110015987
N-[(2S,3R)-4-amino-3-hydroxy-4-oxobutan-2-yl]-1-[(2R)-pyrrolidine-2-carbonyl]pyrrolidine-3-carboxamide
CID 118678826
1-[(2S)-2-(cyclohexanecarbonylamino)-3-methylbutanoyl]piperidine-4-carboxamide
CID 29439895

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-1-[(3S)-1-[(2S,3R)-3-hydroxy-2-methylbutanoyl]pyrrolidine-3-carbonyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3S)-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-1-[(3S)-1-[(2S,3R)-3-hydroxy-2-methylbutanoyl]pyrrolidine-3-carbonyl]pyrrolidine-3-carboxamide (CID 130258507) is (3S)-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-1-[(3S)-1-[(2S,3R)-3-hydroxy-2-methylbutanoyl]pyrrolidine-3-carbonyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-1-[(3S)-1-[(2S,3R)-3-hydroxy-2-methylbutanoyl]pyrrolidine-3-carbonyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-1-[(3S)-1-[(2S,3R)-3-hydroxy-2-methylbutanoyl]pyrrolidine-3-carbonyl]pyrrolidine-3-carboxamide is C[C@H](C(=O)N1CC[C@H](C(=O)N2CC[C@H](C(=O)N[C@H](C(N)=O)[C@@H](C)O)C2)C1)[C@@H](C)O.
What is the InChIKey of (3S)-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-1-[(3S)-1-[(2S,3R)-3-hydroxy-2-methylbutanoyl]pyrrolidine-3-carbonyl]pyrrolidine-3-carboxamide?
The InChIKey is NHKWSMSGZXWSSK-RHTUOURWSA-N. The full InChI is InChI=1S/C19H32N4O6/c1-10(11(2)24)18(28)22-7-5-14(9-22)19(29)23-6-4-13(8-23)17(27)21-15(12(3)25)16(20)26/h10-15,24-25H,4-9H2,1-3H3,(H2,20,26)(H,21,27)/t10-,11+,12+,13-,14-,15-/m0/s1.
What are the key properties of (3S)-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-1-[(3S)-1-[(2S,3R)-3-hydroxy-2-methylbutanoyl]pyrrolidine-3-carbonyl]pyrrolidine-3-carboxamide?
(3S)-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-1-[(3S)-1-[(2S,3R)-3-hydroxy-2-methylbutanoyl]pyrrolidine-3-carbonyl]pyrrolidine-3-carboxamide has a molecular weight of 412.49 g/mol, XLogP of -1.95, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-1-[(3S)-1-[(2S,3R)-3-hydroxy-2-methylbutanoyl]pyrrolidine-3-carbonyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 130258507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).