(3S)-N-[(2S)-4-amino-1-(4-chloro-3-methylanilino)-1-oxobutan-2-yl]-2-[4-[3-(2-hydroxypropan-2-yl)azetidin-1-yl]-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

C31H40ClN5O5 — CID 146254192

About (3S)-N-[(2S)-4-amino-1-(4-chloro-3-methylanilino)-1-oxobutan-2-yl]-2-[4-[3-(2-hydroxypropan-2-yl)azetidin-1-yl]-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3S)-N-[(2S)-4-amino-1-(4-chloro-3-methylanilino)-1-oxobutan-2-yl]-2-[4-[3-(2-hydroxypropan-2-yl)azetidin-1-yl]-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 146254192) has the molecular formula C31H40ClN5O5 and a molecular weight of 598.14 g/mol. Its IUPAC name is (3S)-N-[(2S)-4-amino-1-(4-chloro-3-methylanilino)-1-oxobutan-2-yl]-2-[4-[3-(2-hydroxypropan-2-yl)azetidin-1-yl]-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-[(2S)-4-amino-1-(4-chloro-3-methylanilino)-1-oxobutan-2-yl]-2-[4-[3-(2-hydroxypropan-2-yl)azetidin-1-yl]-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
• PubChem CID: 146254192
• Molecular Formula: C31H40ClN5O5
• Molecular Weight: 598.14 g/mol
• Exact Mass: 597.27
• IUPAC Name: (3S)-N-[(2S)-4-amino-1-(4-chloro-3-methylanilino)-1-oxobutan-2-yl]-2-[4-[3-(2-hydroxypropan-2-yl)azetidin-1-yl]-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
• SMILES: Cc1cc(NC(=O)[C@H](CCN)NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)CCC(=O)N2CC(C(C)(C)O)C2)ccc1Cl
• InChI: InChI=1S/C31H40ClN5O5/c1-19-14-23(8-9-24(19)32)34-29(40)25(12-13-33)35-30(41)26-15-20-6-4-5-7-21(20)16-37(26)28(39)11-10-27(38)36-17-22(18-36)31(2,3)42/h4-9,14,22,25-26,42H,10-13,15-18,33H2,1-3H3,(H,34,40)(H,35,41)/t25-,26-/m0/s1
• InChIKey: VIZVUSWZNQZXCA-UIOOFZCWSA-N
• XLogP: 2.38
• TPSA: 145.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.14
LogP ≤ 5	2.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(2S)-4-amino-1-(4-chloro-3-methylanilino)-1-oxobutan-2-yl]-2-[4-[3-(2-hydroxypropan-2-yl)azetidin-1-yl]-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The IUPAC name of (3S)-N-[(2S)-4-amino-1-(4-chloro-3-methylanilino)-1-oxobutan-2-yl]-2-[4-[3-(2-hydroxypropan-2-yl)azetidin-1-yl]-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 146254192) is (3S)-N-[(2S)-4-amino-1-(4-chloro-3-methylanilino)-1-oxobutan-2-yl]-2-[4-[3-(2-hydroxypropan-2-yl)azetidin-1-yl]-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

What is the SMILES notation for (3S)-N-[(2S)-4-amino-1-(4-chloro-3-methylanilino)-1-oxobutan-2-yl]-2-[4-[3-(2-hydroxypropan-2-yl)azetidin-1-yl]-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The canonical SMILES for (3S)-N-[(2S)-4-amino-1-(4-chloro-3-methylanilino)-1-oxobutan-2-yl]-2-[4-[3-(2-hydroxypropan-2-yl)azetidin-1-yl]-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is Cc1cc(NC(=O)[C@H](CCN)NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)CCC(=O)N2CC(C(C)(C)O)C2)ccc1Cl.

What is the InChIKey of (3S)-N-[(2S)-4-amino-1-(4-chloro-3-methylanilino)-1-oxobutan-2-yl]-2-[4-[3-(2-hydroxypropan-2-yl)azetidin-1-yl]-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The InChIKey is VIZVUSWZNQZXCA-UIOOFZCWSA-N. The full InChI is InChI=1S/C31H40ClN5O5/c1-19-14-23(8-9-24(19)32)34-29(40)25(12-13-33)35-30(41)26-15-20-6-4-5-7-21(20)16-37(26)28(39)11-10-27(38)36-17-22(18-36)31(2,3)42/h4-9,14,22,25-26,42H,10-13,15-18,33H2,1-3H3,(H,34,40)(H,35,41)/t25-,26-/m0/s1.

What are the key properties of (3S)-N-[(2S)-4-amino-1-(4-chloro-3-methylanilino)-1-oxobutan-2-yl]-2-[4-[3-(2-hydroxypropan-2-yl)azetidin-1-yl]-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

(3S)-N-[(2S)-4-amino-1-(4-chloro-3-methylanilino)-1-oxobutan-2-yl]-2-[4-[3-(2-hydroxypropan-2-yl)azetidin-1-yl]-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 598.14 g/mol, XLogP of 2.38, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[(2S)-4-amino-1-(4-chloro-3-methylanilino)-1-oxobutan-2-yl]-2-[4-[3-(2-hydroxypropan-2-yl)azetidin-1-yl]-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 146254192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).