(2S)-2-[[6-[[(2-methylpropan-2-yl)oxycarbonyl-(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carbonyl]amino]-5-(phenylmethoxycarbonylamino)pentanoic acid

C31H37N5O7 — CID 86592262

IUPAC(2S)-2-[[6-[[(2-methylpropan-2-yl)oxycarbonyl-(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carbonyl]amino]-5-(phenylmethoxycarbonylamino)pentanoic acid
SMILESCC(C)(C)OC(=O)N(Cc1ccccn1)Cc1ccc(C(=O)N[C@@H](CCCNC(=O)OCc2ccccc2)C(=O)O)cn1
InChIInChI=1S/C31H37N5O7/c1-31(2,3)43-30(41)36(19-24-12-7-8-16-32-24)20-25-15-14-23(18-34-25)27(37)35-26(28(38)39)13-9-17-33-29(40)42-21-22-10-5-4-6-11-22/h4-8,10-12,14-16,18,26H,9,13,17,19-21H2,1-3H3,(H,33,40)(H,35,37)(H,38,39)/t26-/m0/s1
InChIKeyPPLXLUXYMYXEGZ-SANMLTNESA-N
MW591.67 g/mol
LogP4.30
Rot. Bonds13

About (2S)-2-[[6-[[(2-methylpropan-2-yl)oxycarbonyl-(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carbonyl]amino]-5-(phenylmethoxycarbonylamino)pentanoic acid

(2S)-2-[[6-[[(2-methylpropan-2-yl)oxycarbonyl-(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carbonyl]amino]-5-(phenylmethoxycarbonylamino)pentanoic acid (PubChem CID 86592262) has the molecular formula C31H37N5O7 and a molecular weight of 591.67 g/mol. Its IUPAC name is (2S)-2-[[6-[[(2-methylpropan-2-yl)oxycarbonyl-(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carbonyl]amino]-5-(phenylmethoxycarbonylamino)pentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[6-[[(2-methylpropan-2-yl)oxycarbonyl-(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carbonyl]amino]-5-(phenylmethoxycarbonylamino)pentanoic acid
PubChem CID86592262
Molecular FormulaC31H37N5O7
Molecular Weight591.67 g/mol
Exact Mass591.27
IUPAC Name(2S)-2-[[6-[[(2-methylpropan-2-yl)oxycarbonyl-(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carbonyl]amino]-5-(phenylmethoxycarbonylamino)pentanoic acid
SMILESCC(C)(C)OC(=O)N(Cc1ccccn1)Cc1ccc(C(=O)N[C@@H](CCCNC(=O)OCc2ccccc2)C(=O)O)cn1
InChIInChI=1S/C31H37N5O7/c1-31(2,3)43-30(41)36(19-24-12-7-8-16-32-24)20-25-15-14-23(18-34-25)27(37)35-26(28(38)39)13-9-17-33-29(40)42-21-22-10-5-4-6-11-22/h4-8,10-12,14-16,18,26H,9,13,17,19-21H2,1-3H3,(H,33,40)(H,35,37)(H,38,39)/t26-/m0/s1
InChIKeyPPLXLUXYMYXEGZ-SANMLTNESA-N
XLogP4.30
TPSA160.05 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.67
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2S)-2-[[6-[[(2-methylpropan-2-yl)oxycarbonyl-(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carbonyl]amino]-5-(phenylmethoxycarbonylamino)pentanoic acid with MolForge

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Related Compounds

Calpain Inhibitor XII
CID 16760340
3-Pyridinylmethyl (3S,5S,6S,9S)-5-hydroxy-9-(1-methylethyl)-8,11-dioxo-3,6-bis(phenylmethyl)-13-(2-pyridinyl)-12-oxa-2,7,10-triazatridecanoate
CID 461207
methyl 4'-(phenethylcarbamoyl)-[2,2'-bipyridine]-4-carboxylate (N4)
CID 121595845
2-pyridylmethyl N-[2-[[(1S,2S,4S)-1-benzyl-4-(tert-butoxycarbonylamino)-2-hydroxy-5-phenyl-pentyl]carbamoyl]phenyl]carbamate
CID 471254
2-pyridylmethyl N-[2-[[(1S,3S,4S)-1-benzyl-4-(tert-butoxycarbonylamino)-3-hydroxy-5-phenyl-pentyl]carbamoyl]phenyl]carbamate
CID 471262
3-pyridylmethyl N-[(1S,2S,4S)-1-benzyl-2-hydroxy-5-phenyl-4-[[2-(2-pyridylmethoxycarbonylamino)benzoyl]amino]pentyl]carbamate
CID 471272
{2-[(1S,3S,4S)-1-Benzyl-4-((2S,3S)-2-ethoxycarbonylamino-3-methyl-pentanoylamino)-3-hydroxy-5-phenyl-pentylcarbamoyl]-phenyl}-carbamic acid pyridin-2-ylmethyl ester
CID 44344882
{2-[(1S,3S,4S)-1-Benzyl-4-((R)-2-ethoxycarbonylamino-3-methyl-butyrylamino)-3-hydroxy-5-phenyl-pentylcarbamoyl]-phenyl}-carbamic acid pyridin-2-ylmethyl ester
CID 44344883
(6-methyl-2-pyridinyl)methyl N-[1-[[(2S,3S,5S)-3-hydroxy-1,6-diphenyl-5-(pyridin-3-ylmethoxycarbonylamino)hexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 44371070
(6-methyl-2-pyridinyl)methyl N-[1-[[(2S,4S,5S)-4-hydroxy-1,6-diphenyl-5-(pyridin-3-ylmethoxycarbonylamino)hexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 44371071
6-(4-((S)-1-((S)-6-(2-hydroxy-2-methylpropyl)-2-oxo-6-phenyl-1,3-oxazinan-3-yl)ethyl)phenyl)nicotinamide
CID 58109674
pyridin-3-ylmethyl N-[[4-[[2-(4-methylpiperazin-1-yl)benzoyl]amino]phenyl]methyl]carbamate
CID 156781156

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[6-[[(2-methylpropan-2-yl)oxycarbonyl-(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carbonyl]amino]-5-(phenylmethoxycarbonylamino)pentanoic acid?
The IUPAC name of (2S)-2-[[6-[[(2-methylpropan-2-yl)oxycarbonyl-(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carbonyl]amino]-5-(phenylmethoxycarbonylamino)pentanoic acid (CID 86592262) is (2S)-2-[[6-[[(2-methylpropan-2-yl)oxycarbonyl-(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carbonyl]amino]-5-(phenylmethoxycarbonylamino)pentanoic acid.
What is the SMILES notation for (2S)-2-[[6-[[(2-methylpropan-2-yl)oxycarbonyl-(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carbonyl]amino]-5-(phenylmethoxycarbonylamino)pentanoic acid?
The canonical SMILES for (2S)-2-[[6-[[(2-methylpropan-2-yl)oxycarbonyl-(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carbonyl]amino]-5-(phenylmethoxycarbonylamino)pentanoic acid is CC(C)(C)OC(=O)N(Cc1ccccn1)Cc1ccc(C(=O)N[C@@H](CCCNC(=O)OCc2ccccc2)C(=O)O)cn1.
What is the InChIKey of (2S)-2-[[6-[[(2-methylpropan-2-yl)oxycarbonyl-(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carbonyl]amino]-5-(phenylmethoxycarbonylamino)pentanoic acid?
The InChIKey is PPLXLUXYMYXEGZ-SANMLTNESA-N. The full InChI is InChI=1S/C31H37N5O7/c1-31(2,3)43-30(41)36(19-24-12-7-8-16-32-24)20-25-15-14-23(18-34-25)27(37)35-26(28(38)39)13-9-17-33-29(40)42-21-22-10-5-4-6-11-22/h4-8,10-12,14-16,18,26H,9,13,17,19-21H2,1-3H3,(H,33,40)(H,35,37)(H,38,39)/t26-/m0/s1.
What are the key properties of (2S)-2-[[6-[[(2-methylpropan-2-yl)oxycarbonyl-(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carbonyl]amino]-5-(phenylmethoxycarbonylamino)pentanoic acid?
(2S)-2-[[6-[[(2-methylpropan-2-yl)oxycarbonyl-(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carbonyl]amino]-5-(phenylmethoxycarbonylamino)pentanoic acid has a molecular weight of 591.67 g/mol, XLogP of 4.30, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[6-[[(2-methylpropan-2-yl)oxycarbonyl-(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carbonyl]amino]-5-(phenylmethoxycarbonylamino)pentanoic acid is sourced from PubChem (CID 86592262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).