[(3S)-1-(methylamino)-3-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-1-oxo-4-(2-oxo-1H-pyridin-3-yl)butan-2-yl] acetate

C23H36N4O7 — CID 168857377

IUPAC[(3S)-1-(methylamino)-3-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-1-oxo-4-(2-oxo-1H-pyridin-3-yl)butan-2-yl] acetate
SMILESCNC(=O)C(OC(C)=O)[C@H](Cc1ccc[nH]c1=O)NC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C23H36N4O7/c1-13(2)11-17(27-22(32)34-23(4,5)6)20(30)26-16(12-15-9-8-10-25-19(15)29)18(21(31)24-7)33-14(3)28/h8-10,13,16-18H,11-12H2,1-7H3,(H,24,31)(H,25,29)(H,26,30)(H,27,32)/t16-,17-,18?/m0/s1
InChIKeyJIWHUHCJQNOUNE-UBFHEZILSA-N
MW480.56 g/mol
LogP1.02
Rot. Bonds10

About [(3S)-1-(methylamino)-3-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-1-oxo-4-(2-oxo-1H-pyridin-3-yl)butan-2-yl] acetate

[(3S)-1-(methylamino)-3-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-1-oxo-4-(2-oxo-1H-pyridin-3-yl)butan-2-yl] acetate (PubChem CID 168857377) has the molecular formula C23H36N4O7 and a molecular weight of 480.56 g/mol. Its IUPAC name is [(3S)-1-(methylamino)-3-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-1-oxo-4-(2-oxo-1H-pyridin-3-yl)butan-2-yl] acetate.

Molecular Properties

Compound Name[(3S)-1-(methylamino)-3-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-1-oxo-4-(2-oxo-1H-pyridin-3-yl)butan-2-yl] acetate
PubChem CID168857377
Molecular FormulaC23H36N4O7
Molecular Weight480.56 g/mol
Exact Mass480.26
IUPAC Name[(3S)-1-(methylamino)-3-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-1-oxo-4-(2-oxo-1H-pyridin-3-yl)butan-2-yl] acetate
SMILESCNC(=O)C(OC(C)=O)[C@H](Cc1ccc[nH]c1=O)NC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C23H36N4O7/c1-13(2)11-17(27-22(32)34-23(4,5)6)20(30)26-16(12-15-9-8-10-25-19(15)29)18(21(31)24-7)33-14(3)28/h8-10,13,16-18H,11-12H2,1-7H3,(H,24,31)(H,25,29)(H,26,30)(H,27,32)/t16-,17-,18?/m0/s1
InChIKeyJIWHUHCJQNOUNE-UBFHEZILSA-N
XLogP1.02
TPSA155.69 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.56
LogP ≤ 51.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze [(3S)-1-(methylamino)-3-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-1-oxo-4-(2-oxo-1H-pyridin-3-yl)butan-2-yl] acetate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[(2S)-1-[[(2S)-1-hydroxy-3-(2-oxo-1H-pyridin-3-yl)propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 168857351
methyl 2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-(2-oxo-1H-pyridin-3-yl)propanoate
CID 166744953
[(1R)-1-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoyl]amino]-2-phenylethyl] acetate
CID 11813153
tert-butyl N-[(2S)-1-(1-hydroxypropan-2-ylamino)-4-methyl-1-oxopentan-2-yl]carbamate
CID 101493965
tert-butyl N-[(2S)-4-methyl-1-[[(2R,3S)-2-methyl-4-oxooxetan-3-yl]amino]-1-oxopentan-2-yl]carbamate
CID 24849148
2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoic acid
CID 118978221
(2S)-4-methyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanoic acid
CID 7334994
(2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[[(2S)-4-methyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoic acid
CID 129449929
tert-butyl N-[(2S)-1-(ethylamino)-4-methyl-1-oxopentan-2-yl]carbamate
CID 7038768
4-methyl-2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoic acid
CID 3243056
tert-butyl N-[(2S)-1-[[(2S)-1-(2-acetylhydrazinyl)-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 7256542
2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetate
CID 7018767

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-(methylamino)-3-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-1-oxo-4-(2-oxo-1H-pyridin-3-yl)butan-2-yl] acetate?
The IUPAC name of [(3S)-1-(methylamino)-3-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-1-oxo-4-(2-oxo-1H-pyridin-3-yl)butan-2-yl] acetate (CID 168857377) is [(3S)-1-(methylamino)-3-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-1-oxo-4-(2-oxo-1H-pyridin-3-yl)butan-2-yl] acetate.
What is the SMILES notation for [(3S)-1-(methylamino)-3-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-1-oxo-4-(2-oxo-1H-pyridin-3-yl)butan-2-yl] acetate?
The canonical SMILES for [(3S)-1-(methylamino)-3-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-1-oxo-4-(2-oxo-1H-pyridin-3-yl)butan-2-yl] acetate is CNC(=O)C(OC(C)=O)[C@H](Cc1ccc[nH]c1=O)NC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C.
What is the InChIKey of [(3S)-1-(methylamino)-3-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-1-oxo-4-(2-oxo-1H-pyridin-3-yl)butan-2-yl] acetate?
The InChIKey is JIWHUHCJQNOUNE-UBFHEZILSA-N. The full InChI is InChI=1S/C23H36N4O7/c1-13(2)11-17(27-22(32)34-23(4,5)6)20(30)26-16(12-15-9-8-10-25-19(15)29)18(21(31)24-7)33-14(3)28/h8-10,13,16-18H,11-12H2,1-7H3,(H,24,31)(H,25,29)(H,26,30)(H,27,32)/t16-,17-,18?/m0/s1.
What are the key properties of [(3S)-1-(methylamino)-3-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-1-oxo-4-(2-oxo-1H-pyridin-3-yl)butan-2-yl] acetate?
[(3S)-1-(methylamino)-3-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-1-oxo-4-(2-oxo-1H-pyridin-3-yl)butan-2-yl] acetate has a molecular weight of 480.56 g/mol, XLogP of 1.02, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-(methylamino)-3-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-1-oxo-4-(2-oxo-1H-pyridin-3-yl)butan-2-yl] acetate is sourced from PubChem (CID 168857377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).