1-[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-4-[4-[2-[[3-(2-hydroxyethylsulfanyl)-3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]amino]-3-oxo-3-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propyl]phenyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide

C54H76N8O7S — CID 123842218

About 1-[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-4-[4-[2-[[3-(2-hydroxyethylsulfanyl)-3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]amino]-3-oxo-3-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propyl]phenyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide

1-[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-4-[4-[2-[[3-(2-hydroxyethylsulfanyl)-3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]amino]-3-oxo-3-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propyl]phenyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide (PubChem CID 123842218) has the molecular formula C54H76N8O7S and a molecular weight of 981.32 g/mol. Its IUPAC name is 1-[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-4-[4-[2-[[3-(2-hydroxyethylsulfanyl)-3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]amino]-3-oxo-3-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propyl]phenyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-4-[4-[2-[[3-(2-hydroxyethylsulfanyl)-3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]amino]-3-oxo-3-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propyl]phenyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide
• PubChem CID: 123842218
• Molecular Formula: C54H76N8O7S
• Molecular Weight: 981.32 g/mol
• Exact Mass: 980.56
• IUPAC Name: 1-[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-4-[4-[2-[[3-(2-hydroxyethylsulfanyl)-3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]amino]-3-oxo-3-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propyl]phenyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide
• SMILES: CNCC(=O)NC(C(=O)N1CC(c2ccc(CC(NC(=O)C(NC(=O)C(C)NC)C(C)(C)SCCO)C(=O)NC3CCCc4ccccc43)cc2)CC1C(=O)NC1CCCc2ccccc21)C(C)(C)C
• InChI: InChI=1S/C54H76N8O7S/c1-33(56-8)48(65)61-46(54(5,6)70-28-27-63)51(68)59-43(49(66)57-41-21-13-17-36-15-9-11-19-39(36)41)29-34-23-25-35(26-24-34)38-30-44(50(67)58-42-22-14-18-37-16-10-12-20-40(37)42)62(32-38)52(69)47(53(2,3)4)60-45(64)31-55-7/h9-12,15-16,19-20,23-26,33,38,41-44,46-47,55-56,63H,13-14,17-18,21-22,27-32H2,1-8H3,(H,57,66)(H,58,67)(H,59,68)(H,60,64)(H,61,65)
• InChIKey: BDOUFIWBRKSOCN-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 210.10 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	981.32
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-4-[4-[2-[[3-(2-hydroxyethylsulfanyl)-3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]amino]-3-oxo-3-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propyl]phenyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide?

The IUPAC name of 1-[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-4-[4-[2-[[3-(2-hydroxyethylsulfanyl)-3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]amino]-3-oxo-3-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propyl]phenyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide (CID 123842218) is 1-[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-4-[4-[2-[[3-(2-hydroxyethylsulfanyl)-3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]amino]-3-oxo-3-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propyl]phenyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide.

What is the SMILES notation for 1-[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-4-[4-[2-[[3-(2-hydroxyethylsulfanyl)-3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]amino]-3-oxo-3-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propyl]phenyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide?

The canonical SMILES for 1-[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-4-[4-[2-[[3-(2-hydroxyethylsulfanyl)-3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]amino]-3-oxo-3-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propyl]phenyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide is CNCC(=O)NC(C(=O)N1CC(c2ccc(CC(NC(=O)C(NC(=O)C(C)NC)C(C)(C)SCCO)C(=O)NC3CCCc4ccccc43)cc2)CC1C(=O)NC1CCCc2ccccc21)C(C)(C)C.

What is the InChIKey of 1-[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-4-[4-[2-[[3-(2-hydroxyethylsulfanyl)-3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]amino]-3-oxo-3-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propyl]phenyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide?

The InChIKey is BDOUFIWBRKSOCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H76N8O7S/c1-33(56-8)48(65)61-46(54(5,6)70-28-27-63)51(68)59-43(49(66)57-41-21-13-17-36-15-9-11-19-39(36)41)29-34-23-25-35(26-24-34)38-30-44(50(67)58-42-22-14-18-37-16-10-12-20-40(37)42)62(32-38)52(69)47(53(2,3)4)60-45(64)31-55-7/h9-12,15-16,19-20,23-26,33,38,41-44,46-47,55-56,63H,13-14,17-18,21-22,27-32H2,1-8H3,(H,57,66)(H,58,67)(H,59,68)(H,60,64)(H,61,65).

What are the key properties of 1-[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-4-[4-[2-[[3-(2-hydroxyethylsulfanyl)-3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]amino]-3-oxo-3-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propyl]phenyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide?

1-[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-4-[4-[2-[[3-(2-hydroxyethylsulfanyl)-3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]amino]-3-oxo-3-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propyl]phenyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide has a molecular weight of 981.32 g/mol, XLogP of 4.13, 20 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-4-[4-[2-[[3-(2-hydroxyethylsulfanyl)-3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]amino]-3-oxo-3-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propyl]phenyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 123842218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).