(3S)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-7-(3-methylbutan-2-yl)-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

C35H50N4O3 — CID 170074446

About (3S)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-7-(3-methylbutan-2-yl)-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3S)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-7-(3-methylbutan-2-yl)-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 170074446) has the molecular formula C35H50N4O3 and a molecular weight of 574.81 g/mol. Its IUPAC name is (3S)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-7-(3-methylbutan-2-yl)-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-7-(3-methylbutan-2-yl)-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
• PubChem CID: 170074446
• Molecular Formula: C35H50N4O3
• Molecular Weight: 574.81 g/mol
• Exact Mass: 574.39
• IUPAC Name: (3S)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-7-(3-methylbutan-2-yl)-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
• SMILES: CN[C@@H](C)C(=O)N[C@H](C(=O)N1Cc2cc(C(C)C(C)C)ccc2C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C(C)(C)C
• InChI: InChI=1S/C35H50N4O3/c1-21(2)22(3)25-16-17-26-19-30(33(41)37-29-15-11-13-24-12-9-10-14-28(24)29)39(20-27(26)18-25)34(42)31(35(5,6)7)38-32(40)23(4)36-8/h9-10,12,14,16-18,21-23,29-31,36H,11,13,15,19-20H2,1-8H3,(H,37,41)(H,38,40)/t22?,23-,29+,30-,31+/m0/s1
• InChIKey: QSPYZMYAFKDPAP-SCZLBOQCSA-N
• XLogP: 5.03
• TPSA: 90.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.81
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (3S)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-7-(3-methylbutan-2-yl)-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The IUPAC name of (3S)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-7-(3-methylbutan-2-yl)-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 170074446) is (3S)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-7-(3-methylbutan-2-yl)-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

What is the SMILES notation for (3S)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-7-(3-methylbutan-2-yl)-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The canonical SMILES for (3S)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-7-(3-methylbutan-2-yl)-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1Cc2cc(C(C)C(C)C)ccc2C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C(C)(C)C.

What is the InChIKey of (3S)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-7-(3-methylbutan-2-yl)-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The InChIKey is QSPYZMYAFKDPAP-SCZLBOQCSA-N. The full InChI is InChI=1S/C35H50N4O3/c1-21(2)22(3)25-16-17-26-19-30(33(41)37-29-15-11-13-24-12-9-10-14-28(24)29)39(20-27(26)18-25)34(42)31(35(5,6)7)38-32(40)23(4)36-8/h9-10,12,14,16-18,21-23,29-31,36H,11,13,15,19-20H2,1-8H3,(H,37,41)(H,38,40)/t22?,23-,29+,30-,31+/m0/s1.

What are the key properties of (3S)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-7-(3-methylbutan-2-yl)-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

(3S)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-7-(3-methylbutan-2-yl)-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 574.81 g/mol, XLogP of 5.03, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-7-(3-methylbutan-2-yl)-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 170074446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).