(3S)-N-[(2,3-dichlorophenyl)methyl]-2-[3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[[4-[[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]carbamoyl]phenyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

C60H77Cl2N9O7 — CID 126725481

About (3S)-N-[(2,3-dichlorophenyl)methyl]-2-[3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[[4-[[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]carbamoyl]phenyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3S)-N-[(2,3-dichlorophenyl)methyl]-2-[3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[[4-[[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]carbamoyl]phenyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 126725481) has the molecular formula C60H77Cl2N9O7 and a molecular weight of 1107.24 g/mol. Its IUPAC name is (3S)-N-[(2,3-dichlorophenyl)methyl]-2-[3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[[4-[[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]carbamoyl]phenyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-[(2,3-dichlorophenyl)methyl]-2-[3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[[4-[[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]carbamoyl]phenyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
• PubChem CID: 126725481
• Molecular Formula: C60H77Cl2N9O7
• Molecular Weight: 1107.24 g/mol
• Exact Mass: 1105.53
• IUPAC Name: (3S)-N-[(2,3-dichlorophenyl)methyl]-2-[3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[[4-[[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]carbamoyl]phenyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
• SMILES: CN[C@@H](C)C(=O)NC(C(=O)N1Cc2ccccc2C[C@H]1C(=O)N(Cc1ccc(C(=O)N[C@H]2C[C@@H](C(=O)N[C@@H]3CCCc4ccccc43)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C2)cc1)Cc1cccc(Cl)c1Cl)C(C)(C)C
• InChI: InChI=1S/C60H77Cl2N9O7/c1-35(63-9)52(72)67-50(59(3,4)5)57(77)70-33-41-19-12-11-18-40(41)29-48(70)56(76)69(32-42-21-15-23-45(61)49(42)62)31-37-25-27-39(28-26-37)54(74)65-43-30-47(55(75)66-46-24-16-20-38-17-13-14-22-44(38)46)71(34-43)58(78)51(60(6,7)8)68-53(73)36(2)64-10/h11-15,17-19,21-23,25-28,35-36,43,46-48,50-51,63-64H,16,20,24,29-34H2,1-10H3,(H,65,74)(H,66,75)(H,67,72)(H,68,73)/t35-,36-,43-,46+,47-,48-,50?,51+/m0/s1
• InChIKey: UFRZPIWCZFNHSK-NZVZRMMNSA-N
• XLogP: 6.65
• TPSA: 201.39 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1107.24
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of (3S)-N-[(2,3-dichlorophenyl)methyl]-2-[3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[[4-[[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]carbamoyl]phenyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 126725481) is (3S)-N-[(2,3-dichlorophenyl)methyl]-2-[3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[[4-[[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]carbamoyl]phenyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

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

The canonical SMILES for (3S)-N-[(2,3-dichlorophenyl)methyl]-2-[3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[[4-[[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]carbamoyl]phenyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is CN[C@@H](C)C(=O)NC(C(=O)N1Cc2ccccc2C[C@H]1C(=O)N(Cc1ccc(C(=O)N[C@H]2C[C@@H](C(=O)N[C@@H]3CCCc4ccccc43)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C2)cc1)Cc1cccc(Cl)c1Cl)C(C)(C)C.

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

The InChIKey is UFRZPIWCZFNHSK-NZVZRMMNSA-N. The full InChI is InChI=1S/C60H77Cl2N9O7/c1-35(63-9)52(72)67-50(59(3,4)5)57(77)70-33-41-19-12-11-18-40(41)29-48(70)56(76)69(32-42-21-15-23-45(61)49(42)62)31-37-25-27-39(28-26-37)54(74)65-43-30-47(55(75)66-46-24-16-20-38-17-13-14-22-44(38)46)71(34-43)58(78)51(60(6,7)8)68-53(73)36(2)64-10/h11-15,17-19,21-23,25-28,35-36,43,46-48,50-51,63-64H,16,20,24,29-34H2,1-10H3,(H,65,74)(H,66,75)(H,67,72)(H,68,73)/t35-,36-,43-,46+,47-,48-,50?,51+/m0/s1.

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

(3S)-N-[(2,3-dichlorophenyl)methyl]-2-[3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[[4-[[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]carbamoyl]phenyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 1107.24 g/mol, XLogP of 6.65, 17 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[(2,3-dichlorophenyl)methyl]-2-[3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[[4-[[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]carbamoyl]phenyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 126725481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).