(3S)-N-[(2S)-4-amino-1-[[(2S)-1-[[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]piperidine-3-carboxamide

C21H40N6O5 — CID 139469267

IUPAC(3S)-N-[(2S)-4-amino-1-[[(2S)-1-[[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]piperidine-3-carboxamide
SMILESCC(C)C(=O)[C@H](CCN)NC(=O)[C@@H](NC(=O)[C@H](CCN)NC(=O)[C@H]1CCCNC1)C(C)O
InChIInChI=1S/C21H40N6O5/c1-12(2)18(29)15(6-8-22)25-21(32)17(13(3)28)27-20(31)16(7-9-23)26-19(30)14-5-4-10-24-11-14/h12-17,24,28H,4-11,22-23H2,1-3H3,(H,25,32)(H,26,30)(H,27,31)/t13?,14-,15-,16-,17-/m0/s1
InChIKeyRZOQVGSZMLOMQK-QKSACFKYSA-N
MW456.59 g/mol
LogP-2.26
Rot. Bonds13

About (3S)-N-[(2S)-4-amino-1-[[(2S)-1-[[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]piperidine-3-carboxamide

(3S)-N-[(2S)-4-amino-1-[[(2S)-1-[[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]piperidine-3-carboxamide (PubChem CID 139469267) has the molecular formula C21H40N6O5 and a molecular weight of 456.59 g/mol. Its IUPAC name is (3S)-N-[(2S)-4-amino-1-[[(2S)-1-[[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(2S)-4-amino-1-[[(2S)-1-[[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]piperidine-3-carboxamide
PubChem CID139469267
Molecular FormulaC21H40N6O5
Molecular Weight456.59 g/mol
Exact Mass456.31
IUPAC Name(3S)-N-[(2S)-4-amino-1-[[(2S)-1-[[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]piperidine-3-carboxamide
SMILESCC(C)C(=O)[C@H](CCN)NC(=O)[C@@H](NC(=O)[C@H](CCN)NC(=O)[C@H]1CCCNC1)C(C)O
InChIInChI=1S/C21H40N6O5/c1-12(2)18(29)15(6-8-22)25-21(32)17(13(3)28)27-20(31)16(7-9-23)26-19(30)14-5-4-10-24-11-14/h12-17,24,28H,4-11,22-23H2,1-3H3,(H,25,32)(H,26,30)(H,27,31)/t13?,14-,15-,16-,17-/m0/s1
InChIKeyRZOQVGSZMLOMQK-QKSACFKYSA-N
XLogP-2.26
TPSA188.67 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.59
LogP ≤ 5-2.26
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Analyze (3S)-N-[(2S)-4-amino-1-[[(2S)-1-[[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]piperidine-3-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

(3R)-N-[(2S)-1-[[(3S)-1-amino-4-oxopentan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]piperidine-3-carboxamide
CID 122467366
N-[(2S,3S)-1-[[(4S)-1-amino-6-methyl-5-oxoheptan-4-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-5-cyclohexylpiperidine-3-carboxamide
CID 166658765
N-[(2S,3S)-1-[[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-6-octylpiperidine-3-carboxamide
CID 144918102
(2S)-N-[(2S,3S)-1-[[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-1-(3-methylbutanoyl)piperazine-2-carboxamide
CID 126694000
2-(2-aminoethyl)-N-[(2S)-1-[[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-5-methylhexanamide
CID 134219365
(3R)-N-[(2R)-1-aminopropan-2-yl]piperidine-3-carboxamide
CID 130710975
(3S)-N-(1-cyclopropylethyl)piperidine-3-carboxamide
CID 81123770
2-amino-N-[(2S)-4-amino-1-[[(2S)-1-[[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]octanamide
CID 139469246
(2S)-N-[(2S,3S)-1-[[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-1-benzylpiperazine-2-carboxamide
CID 126693545
methyl 4-methyl-2-(piperidine-3-carbonylamino)pentanoate
CID 43704259
N-pentan-2-ylpiperidine-3-carboxamide
CID 18072818
3-(piperidine-3-carbonylamino)butanoic acid
CID 61161193

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(2S)-4-amino-1-[[(2S)-1-[[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]piperidine-3-carboxamide?
The IUPAC name of (3S)-N-[(2S)-4-amino-1-[[(2S)-1-[[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]piperidine-3-carboxamide (CID 139469267) is (3S)-N-[(2S)-4-amino-1-[[(2S)-1-[[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[(2S)-4-amino-1-[[(2S)-1-[[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-N-[(2S)-4-amino-1-[[(2S)-1-[[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]piperidine-3-carboxamide is CC(C)C(=O)[C@H](CCN)NC(=O)[C@@H](NC(=O)[C@H](CCN)NC(=O)[C@H]1CCCNC1)C(C)O.
What is the InChIKey of (3S)-N-[(2S)-4-amino-1-[[(2S)-1-[[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]piperidine-3-carboxamide?
The InChIKey is RZOQVGSZMLOMQK-QKSACFKYSA-N. The full InChI is InChI=1S/C21H40N6O5/c1-12(2)18(29)15(6-8-22)25-21(32)17(13(3)28)27-20(31)16(7-9-23)26-19(30)14-5-4-10-24-11-14/h12-17,24,28H,4-11,22-23H2,1-3H3,(H,25,32)(H,26,30)(H,27,31)/t13?,14-,15-,16-,17-/m0/s1.
What are the key properties of (3S)-N-[(2S)-4-amino-1-[[(2S)-1-[[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]piperidine-3-carboxamide?
(3S)-N-[(2S)-4-amino-1-[[(2S)-1-[[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]piperidine-3-carboxamide has a molecular weight of 456.59 g/mol, XLogP of -2.26, 13 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(2S)-4-amino-1-[[(2S)-1-[[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]piperidine-3-carboxamide is sourced from PubChem (CID 139469267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).