(2S)-2-[[(2S,4R)-4-cyclopentylsulfanylpyrrolidine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid

C30H36Cl2N4O6S — CID 69108284

IUPAC(2S)-2-[[(2S,4R)-4-cyclopentylsulfanylpyrrolidine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid
SMILESCC(C)(C)OC(=O)N(C(=O)[C@@H]1C[C@@H](SC2CCCC2)CN1)[C@@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)C(=O)O
InChIInChI=1S/C30H36Cl2N4O6S/c1-30(2,3)42-29(41)36(27(38)23-13-20(14-34-23)43-19-6-4-5-7-19)24(28(39)40)12-17-8-10-18(11-9-17)35-26(37)25-21(31)15-33-16-22(25)32/h8-11,15-16,19-20,23-24,34H,4-7,12-14H2,1-3H3,(H,35,37)(H,39,40)/t20-,23+,24+/m1/s1
InChIKeyVZEUIZPQSKRGHL-QDSKXPNFSA-N
MW651.61 g/mol
LogP5.81
Rot. Bonds9

About (2S)-2-[[(2S,4R)-4-cyclopentylsulfanylpyrrolidine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid

(2S)-2-[[(2S,4R)-4-cyclopentylsulfanylpyrrolidine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid (PubChem CID 69108284) has the molecular formula C30H36Cl2N4O6S and a molecular weight of 651.61 g/mol. Its IUPAC name is (2S)-2-[[(2S,4R)-4-cyclopentylsulfanylpyrrolidine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S,4R)-4-cyclopentylsulfanylpyrrolidine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid
PubChem CID69108284
Molecular FormulaC30H36Cl2N4O6S
Molecular Weight651.61 g/mol
Exact Mass650.17
IUPAC Name(2S)-2-[[(2S,4R)-4-cyclopentylsulfanylpyrrolidine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid
SMILESCC(C)(C)OC(=O)N(C(=O)[C@@H]1C[C@@H](SC2CCCC2)CN1)[C@@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)C(=O)O
InChIInChI=1S/C30H36Cl2N4O6S/c1-30(2,3)42-29(41)36(27(38)23-13-20(14-34-23)43-19-6-4-5-7-19)24(28(39)40)12-17-8-10-18(11-9-17)35-26(37)25-21(31)15-33-16-22(25)32/h8-11,15-16,19-20,23-24,34H,4-7,12-14H2,1-3H3,(H,35,37)(H,39,40)/t20-,23+,24+/m1/s1
InChIKeyVZEUIZPQSKRGHL-QDSKXPNFSA-N
XLogP5.81
TPSA137.93 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.61
LogP ≤ 55.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (2S)-2-[[(2S,4R)-4-cyclopentylsulfanylpyrrolidine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S,4R)-4-cyclopentylsulfanylpyrrolidine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid?
The IUPAC name of (2S)-2-[[(2S,4R)-4-cyclopentylsulfanylpyrrolidine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid (CID 69108284) is (2S)-2-[[(2S,4R)-4-cyclopentylsulfanylpyrrolidine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[[(2S,4R)-4-cyclopentylsulfanylpyrrolidine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[[(2S,4R)-4-cyclopentylsulfanylpyrrolidine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid is CC(C)(C)OC(=O)N(C(=O)[C@@H]1C[C@@H](SC2CCCC2)CN1)[C@@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S,4R)-4-cyclopentylsulfanylpyrrolidine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid?
The InChIKey is VZEUIZPQSKRGHL-QDSKXPNFSA-N. The full InChI is InChI=1S/C30H36Cl2N4O6S/c1-30(2,3)42-29(41)36(27(38)23-13-20(14-34-23)43-19-6-4-5-7-19)24(28(39)40)12-17-8-10-18(11-9-17)35-26(37)25-21(31)15-33-16-22(25)32/h8-11,15-16,19-20,23-24,34H,4-7,12-14H2,1-3H3,(H,35,37)(H,39,40)/t20-,23+,24+/m1/s1.
What are the key properties of (2S)-2-[[(2S,4R)-4-cyclopentylsulfanylpyrrolidine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid?
(2S)-2-[[(2S,4R)-4-cyclopentylsulfanylpyrrolidine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid has a molecular weight of 651.61 g/mol, XLogP of 5.81, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S,4R)-4-cyclopentylsulfanylpyrrolidine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid is sourced from PubChem (CID 69108284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).