(2S)-6-[(2-methylpropan-2-yl)oxycarbonyl-(pyridin-2-ylmethyl)amino]-2-[[4-(phenylmethoxycarbonylaminomethyl)benzoyl]amino]hexanoic acid

C33H40N4O7 — CID 21043780

IUPAC(2S)-6-[(2-methylpropan-2-yl)oxycarbonyl-(pyridin-2-ylmethyl)amino]-2-[[4-(phenylmethoxycarbonylaminomethyl)benzoyl]amino]hexanoic acid
SMILESCC(C)(C)OC(=O)N(CCCC[C@H](NC(=O)c1ccc(CNC(=O)OCc2ccccc2)cc1)C(=O)O)Cc1ccccn1
InChIInChI=1S/C33H40N4O7/c1-33(2,3)44-32(42)37(22-27-13-7-9-19-34-27)20-10-8-14-28(30(39)40)36-29(38)26-17-15-24(16-18-26)21-35-31(41)43-23-25-11-5-4-6-12-25/h4-7,9,11-13,15-19,28H,8,10,14,20-23H2,1-3H3,(H,35,41)(H,36,38)(H,39,40)/t28-/m0/s1
InChIKeyZJWFAAPEAPFXRT-NDEPHWFRSA-N
MW604.70 g/mol
LogP5.30
Rot. Bonds14

About (2S)-6-[(2-methylpropan-2-yl)oxycarbonyl-(pyridin-2-ylmethyl)amino]-2-[[4-(phenylmethoxycarbonylaminomethyl)benzoyl]amino]hexanoic acid

(2S)-6-[(2-methylpropan-2-yl)oxycarbonyl-(pyridin-2-ylmethyl)amino]-2-[[4-(phenylmethoxycarbonylaminomethyl)benzoyl]amino]hexanoic acid (PubChem CID 21043780) has the molecular formula C33H40N4O7 and a molecular weight of 604.70 g/mol. Its IUPAC name is (2S)-6-[(2-methylpropan-2-yl)oxycarbonyl-(pyridin-2-ylmethyl)amino]-2-[[4-(phenylmethoxycarbonylaminomethyl)benzoyl]amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-6-[(2-methylpropan-2-yl)oxycarbonyl-(pyridin-2-ylmethyl)amino]-2-[[4-(phenylmethoxycarbonylaminomethyl)benzoyl]amino]hexanoic acid
PubChem CID21043780
Molecular FormulaC33H40N4O7
Molecular Weight604.70 g/mol
Exact Mass604.29
IUPAC Name(2S)-6-[(2-methylpropan-2-yl)oxycarbonyl-(pyridin-2-ylmethyl)amino]-2-[[4-(phenylmethoxycarbonylaminomethyl)benzoyl]amino]hexanoic acid
SMILESCC(C)(C)OC(=O)N(CCCC[C@H](NC(=O)c1ccc(CNC(=O)OCc2ccccc2)cc1)C(=O)O)Cc1ccccn1
InChIInChI=1S/C33H40N4O7/c1-33(2,3)44-32(42)37(22-27-13-7-9-19-34-27)20-10-8-14-28(30(39)40)36-29(38)26-17-15-24(16-18-26)21-35-31(41)43-23-25-11-5-4-6-12-25/h4-7,9,11-13,15-19,28H,8,10,14,20-23H2,1-3H3,(H,35,41)(H,36,38)(H,39,40)/t28-/m0/s1
InChIKeyZJWFAAPEAPFXRT-NDEPHWFRSA-N
XLogP5.30
TPSA147.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.70
LogP ≤ 55.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Entinostat
CID 4261
2-pyridylmethyl N-[2-[[(1S,2S,3R,4S)-1-benzyl-4-(tert-butoxycarbonylamino)-2,3-dihydroxy-5-phenyl-pentyl]carbamoyl]phenyl]carbamate
CID 471257
(Hydroxyethyl)urea Isostere deriv. 21
CID 454305
L-Lyxonamide, 2,4,5-trideoxy-4-((3-methyl-1-oxo-2-(((phenylmethoxy)carbonyl)amino)butyl)amino)-N-(2-methyl-1-(((phenylmethyl)amino)carbonyl)propyl)-5-phenyl-2-((2-(2-pyridinyl)ethyl)amino)-, (1(S),4(S))-
CID 460206
(2R,3R,4S)-N-(2-(Benzylamino)-4-((N-(2-pyridinylmethoxy)carbonyl)valyl)amino)-3-hydroxy-5-phenylpentanoyl)valine benzylamide
CID 460228
(2R,3R,4S)-N-(2-(Benzylamino)-4-((N-((benzyloxy)carbonyl)valyl)amino)-3-hydroxy-5-phenylpentanoyl)valine (2-pyridinyl)methylamide
CID 460234
Calpain Inhibitor XII
CID 16760340
2-pyridylmethyl N-[2-[[(1S,2R,3S,4S)-1-benzyl-4-(tert-butoxycarbonylamino)-2,3-dihydroxy-5-phenyl-pentyl]carbamoyl]phenyl]carbamate
CID 471251
tert-butyl N-[(1S,2S,4R)-1,4-dibenzyl-2-hydroxy-5-[[(1S)-2-methyl-1-(2-pyridylmethylcarbamoyl)propyl]amino]-5-oxo-pentyl]carbamate
CID 5479297
methyl (2S)-2-[[2-[[2-oxo-2-[(2S)-1-[2-(quinoline-4-carbonylamino)acetyl]pyrrolidin-2-yl]acetyl]amino]acetyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 164627021
Carbamic acid, (1-(((3,3-difluoro-2-oxo-5-phenyl-1-(phenylmethyl)pentyl)amino)carbonyl)-2-methylpropyl)-, 2-pyridinylmethyl ester, (S-(R*,R*))-
CID 452982
Carbamic acid, (1-(((3,3-difluoro-2-oxo-1-(phenylmethyl)-5-(2-pyridinyl)pentyl)amino)carbonyl)-2-methylpropyl)-, phenylmethyl ester, (S-(R*,R*))-
CID 452984

Frequently Asked Questions

What is the IUPAC name of (2S)-6-[(2-methylpropan-2-yl)oxycarbonyl-(pyridin-2-ylmethyl)amino]-2-[[4-(phenylmethoxycarbonylaminomethyl)benzoyl]amino]hexanoic acid?
The IUPAC name of (2S)-6-[(2-methylpropan-2-yl)oxycarbonyl-(pyridin-2-ylmethyl)amino]-2-[[4-(phenylmethoxycarbonylaminomethyl)benzoyl]amino]hexanoic acid (CID 21043780) is (2S)-6-[(2-methylpropan-2-yl)oxycarbonyl-(pyridin-2-ylmethyl)amino]-2-[[4-(phenylmethoxycarbonylaminomethyl)benzoyl]amino]hexanoic acid.
What is the SMILES notation for (2S)-6-[(2-methylpropan-2-yl)oxycarbonyl-(pyridin-2-ylmethyl)amino]-2-[[4-(phenylmethoxycarbonylaminomethyl)benzoyl]amino]hexanoic acid?
The canonical SMILES for (2S)-6-[(2-methylpropan-2-yl)oxycarbonyl-(pyridin-2-ylmethyl)amino]-2-[[4-(phenylmethoxycarbonylaminomethyl)benzoyl]amino]hexanoic acid is CC(C)(C)OC(=O)N(CCCC[C@H](NC(=O)c1ccc(CNC(=O)OCc2ccccc2)cc1)C(=O)O)Cc1ccccn1.
What is the InChIKey of (2S)-6-[(2-methylpropan-2-yl)oxycarbonyl-(pyridin-2-ylmethyl)amino]-2-[[4-(phenylmethoxycarbonylaminomethyl)benzoyl]amino]hexanoic acid?
The InChIKey is ZJWFAAPEAPFXRT-NDEPHWFRSA-N. The full InChI is InChI=1S/C33H40N4O7/c1-33(2,3)44-32(42)37(22-27-13-7-9-19-34-27)20-10-8-14-28(30(39)40)36-29(38)26-17-15-24(16-18-26)21-35-31(41)43-23-25-11-5-4-6-12-25/h4-7,9,11-13,15-19,28H,8,10,14,20-23H2,1-3H3,(H,35,41)(H,36,38)(H,39,40)/t28-/m0/s1.
What are the key properties of (2S)-6-[(2-methylpropan-2-yl)oxycarbonyl-(pyridin-2-ylmethyl)amino]-2-[[4-(phenylmethoxycarbonylaminomethyl)benzoyl]amino]hexanoic acid?
(2S)-6-[(2-methylpropan-2-yl)oxycarbonyl-(pyridin-2-ylmethyl)amino]-2-[[4-(phenylmethoxycarbonylaminomethyl)benzoyl]amino]hexanoic acid has a molecular weight of 604.70 g/mol, XLogP of 5.30, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-[(2-methylpropan-2-yl)oxycarbonyl-(pyridin-2-ylmethyl)amino]-2-[[4-(phenylmethoxycarbonylaminomethyl)benzoyl]amino]hexanoic acid is sourced from PubChem (CID 21043780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).