(3S)-2-[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-7-[(5S)-1-[(2S)-3,3-dimethyl-2-(methylamino)butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

C41H59N7O5 — CID 130371645

About (3S)-2-[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-7-[(5S)-1-[(2S)-3,3-dimethyl-2-(methylamino)butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3S)-2-[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-7-[(5S)-1-[(2S)-3,3-dimethyl-2-(methylamino)butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 130371645) has the molecular formula C41H59N7O5 and a molecular weight of 729.97 g/mol. Its IUPAC name is (3S)-2-[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-7-[(5S)-1-[(2S)-3,3-dimethyl-2-(methylamino)butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-2-[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-7-[(5S)-1-[(2S)-3,3-dimethyl-2-(methylamino)butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
• PubChem CID: 130371645
• Molecular Formula: C41H59N7O5
• Molecular Weight: 729.97 g/mol
• Exact Mass: 729.46
• IUPAC Name: (3S)-2-[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-7-[(5S)-1-[(2S)-3,3-dimethyl-2-(methylamino)butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
• SMILES: CNCC(=O)NC(C(=O)N1Cc2cc(C3C[C@@H](C(=O)N[C@@H]4CCCc5ccccc54)N(C(=O)[C@@H](NC)C(C)(C)C)C3)ccc2C[C@H]1C(N)=O)C(C)(C)C
• InChI: InChI=1S/C41H59N7O5/c1-40(2,3)34(44-8)38(52)48-23-28(20-32(48)37(51)45-30-15-11-13-24-12-9-10-14-29(24)30)25-16-17-26-19-31(36(42)50)47(22-27(26)18-25)39(53)35(41(4,5)6)46-33(49)21-43-7/h9-10,12,14,16-18,28,30-32,34-35,43-44H,11,13,15,19-23H2,1-8H3,(H2,42,50)(H,45,51)(H,46,49)/t28?,30-,31+,32+,34-,35?/m1/s1
• InChIKey: ITYNJZIEBUCXGY-PZHVGXNISA-N
• XLogP: 2.69
• TPSA: 165.97 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	729.97
LogP ≤ 5	2.69
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3S)-2-[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-7-[(5S)-1-[(2S)-3,3-dimethyl-2-(methylamino)butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The IUPAC name of (3S)-2-[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-7-[(5S)-1-[(2S)-3,3-dimethyl-2-(methylamino)butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 130371645) is (3S)-2-[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-7-[(5S)-1-[(2S)-3,3-dimethyl-2-(methylamino)butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

What is the SMILES notation for (3S)-2-[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-7-[(5S)-1-[(2S)-3,3-dimethyl-2-(methylamino)butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The canonical SMILES for (3S)-2-[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-7-[(5S)-1-[(2S)-3,3-dimethyl-2-(methylamino)butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is CNCC(=O)NC(C(=O)N1Cc2cc(C3C[C@@H](C(=O)N[C@@H]4CCCc5ccccc54)N(C(=O)[C@@H](NC)C(C)(C)C)C3)ccc2C[C@H]1C(N)=O)C(C)(C)C.

What is the InChIKey of (3S)-2-[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-7-[(5S)-1-[(2S)-3,3-dimethyl-2-(methylamino)butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The InChIKey is ITYNJZIEBUCXGY-PZHVGXNISA-N. The full InChI is InChI=1S/C41H59N7O5/c1-40(2,3)34(44-8)38(52)48-23-28(20-32(48)37(51)45-30-15-11-13-24-12-9-10-14-29(24)30)25-16-17-26-19-31(36(42)50)47(22-27(26)18-25)39(53)35(41(4,5)6)46-33(49)21-43-7/h9-10,12,14,16-18,28,30-32,34-35,43-44H,11,13,15,19-23H2,1-8H3,(H2,42,50)(H,45,51)(H,46,49)/t28?,30-,31+,32+,34-,35?/m1/s1.

What are the key properties of (3S)-2-[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-7-[(5S)-1-[(2S)-3,3-dimethyl-2-(methylamino)butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

(3S)-2-[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-7-[(5S)-1-[(2S)-3,3-dimethyl-2-(methylamino)butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 729.97 g/mol, XLogP of 2.69, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-2-[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-7-[(5S)-1-[(2S)-3,3-dimethyl-2-(methylamino)butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 130371645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).