(3R)-3-(cyclopentylmethyl)-4-[cyclopropyl-[4-[2-[6-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid

C33H39N5O4S — CID 67210472

About (3R)-3-(cyclopentylmethyl)-4-[cyclopropyl-[4-[2-[6-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid

(3R)-3-(cyclopentylmethyl)-4-[cyclopropyl-[4-[2-[6-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid (PubChem CID 67210472) has the molecular formula C33H39N5O4S and a molecular weight of 601.77 g/mol. Its IUPAC name is (3R)-3-(cyclopentylmethyl)-4-[cyclopropyl-[4-[2-[6-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3R)-3-(cyclopentylmethyl)-4-[cyclopropyl-[4-[2-[6-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid
• PubChem CID: 67210472
• Molecular Formula: C33H39N5O4S
• Molecular Weight: 601.77 g/mol
• Exact Mass: 601.27
• IUPAC Name: (3R)-3-(cyclopentylmethyl)-4-[cyclopropyl-[4-[2-[6-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid
• SMILES: CN1CC(c2ccc(-c3ccccc3-c3csc(N(C(=O)[C@@H](CC(=O)O)CC4CCCC4)C4CC4)n3)cn2)CN(C)C1=O
• InChI: InChI=1S/C33H39N5O4S/c1-36-18-24(19-37(2)33(36)42)28-14-11-22(17-34-28)26-9-5-6-10-27(26)29-20-43-32(35-29)38(25-12-13-25)31(41)23(16-30(39)40)15-21-7-3-4-8-21/h5-6,9-11,14,17,20-21,23-25H,3-4,7-8,12-13,15-16,18-19H2,1-2H3,(H,39,40)/t23-/m1/s1
• InChIKey: RYWFCVSOAFPPER-HSZRJFAPSA-N
• XLogP: 6.12
• TPSA: 106.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.77
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(cyclopentylmethyl)-4-[cyclopropyl-[4-[2-[6-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid?

The IUPAC name of (3R)-3-(cyclopentylmethyl)-4-[cyclopropyl-[4-[2-[6-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid (CID 67210472) is (3R)-3-(cyclopentylmethyl)-4-[cyclopropyl-[4-[2-[6-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid.

What is the SMILES notation for (3R)-3-(cyclopentylmethyl)-4-[cyclopropyl-[4-[2-[6-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid?

The canonical SMILES for (3R)-3-(cyclopentylmethyl)-4-[cyclopropyl-[4-[2-[6-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid is CN1CC(c2ccc(-c3ccccc3-c3csc(N(C(=O)[C@@H](CC(=O)O)CC4CCCC4)C4CC4)n3)cn2)CN(C)C1=O.

What is the InChIKey of (3R)-3-(cyclopentylmethyl)-4-[cyclopropyl-[4-[2-[6-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid?

The InChIKey is RYWFCVSOAFPPER-HSZRJFAPSA-N. The full InChI is InChI=1S/C33H39N5O4S/c1-36-18-24(19-37(2)33(36)42)28-14-11-22(17-34-28)26-9-5-6-10-27(26)29-20-43-32(35-29)38(25-12-13-25)31(41)23(16-30(39)40)15-21-7-3-4-8-21/h5-6,9-11,14,17,20-21,23-25H,3-4,7-8,12-13,15-16,18-19H2,1-2H3,(H,39,40)/t23-/m1/s1.

What are the key properties of (3R)-3-(cyclopentylmethyl)-4-[cyclopropyl-[4-[2-[6-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid?

(3R)-3-(cyclopentylmethyl)-4-[cyclopropyl-[4-[2-[6-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 601.77 g/mol, XLogP of 6.12, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-(cyclopentylmethyl)-4-[cyclopropyl-[4-[2-[6-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 67210472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).