N-[(2S,3S)-3-hydroxy-1-[[(2S)-4-methyl-1-(methylamino)-3-oxopentan-2-yl]amino]-1-oxobutan-2-yl]-4-(2-methylpropylamino)piperidine-3-carboxamide

C21H41N5O4 — CID 126694016

IUPACN-[(2S,3S)-3-hydroxy-1-[[(2S)-4-methyl-1-(methylamino)-3-oxopentan-2-yl]amino]-1-oxobutan-2-yl]-4-(2-methylpropylamino)piperidine-3-carboxamide
SMILESCNC[C@H](NC(=O)[C@@H](NC(=O)C1CNCCC1NCC(C)C)[C@H](C)O)C(=O)C(C)C
InChIInChI=1S/C21H41N5O4/c1-12(2)9-24-16-7-8-23-10-15(16)20(29)26-18(14(5)27)21(30)25-17(11-22-6)19(28)13(3)4/h12-18,22-24,27H,7-11H2,1-6H3,(H,25,30)(H,26,29)/t14-,15?,16?,17-,18-/m0/s1
InChIKeyVFRFWBYWEQGPCP-FHZKDXSVSA-N
MW427.59 g/mol
LogP-1.00
Rot. Bonds12

About N-[(2S,3S)-3-hydroxy-1-[[(2S)-4-methyl-1-(methylamino)-3-oxopentan-2-yl]amino]-1-oxobutan-2-yl]-4-(2-methylpropylamino)piperidine-3-carboxamide

N-[(2S,3S)-3-hydroxy-1-[[(2S)-4-methyl-1-(methylamino)-3-oxopentan-2-yl]amino]-1-oxobutan-2-yl]-4-(2-methylpropylamino)piperidine-3-carboxamide (PubChem CID 126694016) has the molecular formula C21H41N5O4 and a molecular weight of 427.59 g/mol. Its IUPAC name is N-[(2S,3S)-3-hydroxy-1-[[(2S)-4-methyl-1-(methylamino)-3-oxopentan-2-yl]amino]-1-oxobutan-2-yl]-4-(2-methylpropylamino)piperidine-3-carboxamide.

Molecular Properties

Compound NameN-[(2S,3S)-3-hydroxy-1-[[(2S)-4-methyl-1-(methylamino)-3-oxopentan-2-yl]amino]-1-oxobutan-2-yl]-4-(2-methylpropylamino)piperidine-3-carboxamide
PubChem CID126694016
Molecular FormulaC21H41N5O4
Molecular Weight427.59 g/mol
Exact Mass427.32
IUPAC NameN-[(2S,3S)-3-hydroxy-1-[[(2S)-4-methyl-1-(methylamino)-3-oxopentan-2-yl]amino]-1-oxobutan-2-yl]-4-(2-methylpropylamino)piperidine-3-carboxamide
SMILESCNC[C@H](NC(=O)[C@@H](NC(=O)C1CNCCC1NCC(C)C)[C@H](C)O)C(=O)C(C)C
InChIInChI=1S/C21H41N5O4/c1-12(2)9-24-16-7-8-23-10-15(16)20(29)26-18(14(5)27)21(30)25-17(11-22-6)19(28)13(3)4/h12-18,22-24,27H,7-11H2,1-6H3,(H,25,30)(H,26,29)/t14-,15?,16?,17-,18-/m0/s1
InChIKeyVFRFWBYWEQGPCP-FHZKDXSVSA-N
XLogP-1.00
TPSA131.59 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.59
LogP ≤ 5-1.00
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze N-[(2S,3S)-3-hydroxy-1-[[(2S)-4-methyl-1-(methylamino)-3-oxopentan-2-yl]amino]-1-oxobutan-2-yl]-4-(2-methylpropylamino)piperidine-3-carboxamide with MolForge

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Related Compounds

N-[(2S,3S)-1-[[(2S)-1-amino-4-methyl-3-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-4-(2-methylpropylamino)piperidine-3-carboxamide
CID 166658849
(3S,4S)-N-[(2S,3S)-1-[[(2S)-1-amino-4-methyl-3-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-4-(2-methylpropyl)pyrrolidine-3-carboxamide
CID 126693898
(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
(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
(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
4-(2-methylpropylamino)piperidine-3-carbaldehyde
CID 170168936
(3S)-3-hydroxy-N-[(2S)-4-methyl-1-(methylamino)-3-oxopentan-2-yl]butanamide
CID 166658845
(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
(2S)-3-hydroxy-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]propanoic acid
CID 145457597
(2S)-N-[(2S)-1-[[(3S)-1-amino-4-oxohexan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]morpholine-2-carboxamide
CID 154935037
(3S)-N-(2-methylpropyl)pyrrolidine-3-carboxamide;hydrochloride
CID 130617113

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S)-3-hydroxy-1-[[(2S)-4-methyl-1-(methylamino)-3-oxopentan-2-yl]amino]-1-oxobutan-2-yl]-4-(2-methylpropylamino)piperidine-3-carboxamide?
The IUPAC name of N-[(2S,3S)-3-hydroxy-1-[[(2S)-4-methyl-1-(methylamino)-3-oxopentan-2-yl]amino]-1-oxobutan-2-yl]-4-(2-methylpropylamino)piperidine-3-carboxamide (CID 126694016) is N-[(2S,3S)-3-hydroxy-1-[[(2S)-4-methyl-1-(methylamino)-3-oxopentan-2-yl]amino]-1-oxobutan-2-yl]-4-(2-methylpropylamino)piperidine-3-carboxamide.
What is the SMILES notation for N-[(2S,3S)-3-hydroxy-1-[[(2S)-4-methyl-1-(methylamino)-3-oxopentan-2-yl]amino]-1-oxobutan-2-yl]-4-(2-methylpropylamino)piperidine-3-carboxamide?
The canonical SMILES for N-[(2S,3S)-3-hydroxy-1-[[(2S)-4-methyl-1-(methylamino)-3-oxopentan-2-yl]amino]-1-oxobutan-2-yl]-4-(2-methylpropylamino)piperidine-3-carboxamide is CNC[C@H](NC(=O)[C@@H](NC(=O)C1CNCCC1NCC(C)C)[C@H](C)O)C(=O)C(C)C.
What is the InChIKey of N-[(2S,3S)-3-hydroxy-1-[[(2S)-4-methyl-1-(methylamino)-3-oxopentan-2-yl]amino]-1-oxobutan-2-yl]-4-(2-methylpropylamino)piperidine-3-carboxamide?
The InChIKey is VFRFWBYWEQGPCP-FHZKDXSVSA-N. The full InChI is InChI=1S/C21H41N5O4/c1-12(2)9-24-16-7-8-23-10-15(16)20(29)26-18(14(5)27)21(30)25-17(11-22-6)19(28)13(3)4/h12-18,22-24,27H,7-11H2,1-6H3,(H,25,30)(H,26,29)/t14-,15?,16?,17-,18-/m0/s1.
What are the key properties of N-[(2S,3S)-3-hydroxy-1-[[(2S)-4-methyl-1-(methylamino)-3-oxopentan-2-yl]amino]-1-oxobutan-2-yl]-4-(2-methylpropylamino)piperidine-3-carboxamide?
N-[(2S,3S)-3-hydroxy-1-[[(2S)-4-methyl-1-(methylamino)-3-oxopentan-2-yl]amino]-1-oxobutan-2-yl]-4-(2-methylpropylamino)piperidine-3-carboxamide has a molecular weight of 427.59 g/mol, XLogP of -1.00, 12 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S)-3-hydroxy-1-[[(2S)-4-methyl-1-(methylamino)-3-oxopentan-2-yl]amino]-1-oxobutan-2-yl]-4-(2-methylpropylamino)piperidine-3-carboxamide is sourced from PubChem (CID 126694016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).