1-N-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]-4-N-[(3S)-2-[(2R)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-methylsulfanylbutanoyl]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-7-yl]benzene-1,4-dicarboxamide

C63H82N10O8S — CID 118504481

About 1-N-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]-4-N-[(3S)-2-[(2R)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-methylsulfanylbutanoyl]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-7-yl]benzene-1,4-dicarboxamide

1-N-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]-4-N-[(3S)-2-[(2R)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-methylsulfanylbutanoyl]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-7-yl]benzene-1,4-dicarboxamide (PubChem CID 118504481) has the molecular formula C63H82N10O8S and a molecular weight of 1139.48 g/mol. Its IUPAC name is 1-N-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]-4-N-[(3S)-2-[(2R)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-methylsulfanylbutanoyl]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-7-yl]benzene-1,4-dicarboxamide.

Molecular Properties

• Compound Name: 1-N-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]-4-N-[(3S)-2-[(2R)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-methylsulfanylbutanoyl]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-7-yl]benzene-1,4-dicarboxamide
• PubChem CID: 118504481
• Molecular Formula: C63H82N10O8S
• Molecular Weight: 1139.48 g/mol
• Exact Mass: 1138.60
• IUPAC Name: 1-N-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]-4-N-[(3S)-2-[(2R)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-methylsulfanylbutanoyl]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-7-yl]benzene-1,4-dicarboxamide
• SMILES: CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](NC(=O)c2ccc(C(=O)Nc3ccc4c(c3)CN(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)SC)[C@H](C(=O)N[C@@H]3CCCc5ccccc53)C4)cc2)C[C@H]1C(=O)NC1CCCc2ccccc21)C(C)(C)C
• InChI: InChI=1S/C63H82N10O8S/c1-36(64-8)54(74)70-52(62(3,4)5)60(80)73-35-45(33-51(73)59(79)69-49-24-16-20-39-18-12-14-22-47(39)49)67-57(77)41-27-25-40(26-28-41)56(76)66-44-30-29-42-32-50(58(78)68-48-23-15-19-38-17-11-13-21-46(38)48)72(34-43(42)31-44)61(81)53(63(6,7)82-10)71-55(75)37(2)65-9/h11-14,17-18,21-22,25-31,36-37,45,48-53,64-65H,15-16,19-20,23-24,32-35H2,1-10H3,(H,66,76)(H,67,77)(H,68,78)(H,69,79)(H,70,74)(H,71,75)/t36-,37-,45-,48+,49?,50-,51-,52+,53+/m0/s1
• InChIKey: YTFWSFRCHZQCCT-GWLVDWJCSA-N
• XLogP: 5.65
• TPSA: 239.28 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1139.48
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 1-N-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]-4-N-[(3S)-2-[(2R)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-methylsulfanylbutanoyl]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-7-yl]benzene-1,4-dicarboxamide?

The IUPAC name of 1-N-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]-4-N-[(3S)-2-[(2R)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-methylsulfanylbutanoyl]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-7-yl]benzene-1,4-dicarboxamide (CID 118504481) is 1-N-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]-4-N-[(3S)-2-[(2R)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-methylsulfanylbutanoyl]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-7-yl]benzene-1,4-dicarboxamide.

What is the SMILES notation for 1-N-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]-4-N-[(3S)-2-[(2R)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-methylsulfanylbutanoyl]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-7-yl]benzene-1,4-dicarboxamide?

The canonical SMILES for 1-N-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]-4-N-[(3S)-2-[(2R)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-methylsulfanylbutanoyl]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-7-yl]benzene-1,4-dicarboxamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](NC(=O)c2ccc(C(=O)Nc3ccc4c(c3)CN(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)SC)[C@H](C(=O)N[C@@H]3CCCc5ccccc53)C4)cc2)C[C@H]1C(=O)NC1CCCc2ccccc21)C(C)(C)C.

What is the InChIKey of 1-N-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]-4-N-[(3S)-2-[(2R)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-methylsulfanylbutanoyl]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-7-yl]benzene-1,4-dicarboxamide?

The InChIKey is YTFWSFRCHZQCCT-GWLVDWJCSA-N. The full InChI is InChI=1S/C63H82N10O8S/c1-36(64-8)54(74)70-52(62(3,4)5)60(80)73-35-45(33-51(73)59(79)69-49-24-16-20-39-18-12-14-22-47(39)49)67-57(77)41-27-25-40(26-28-41)56(76)66-44-30-29-42-32-50(58(78)68-48-23-15-19-38-17-11-13-21-46(38)48)72(34-43(42)31-44)61(81)53(63(6,7)82-10)71-55(75)37(2)65-9/h11-14,17-18,21-22,25-31,36-37,45,48-53,64-65H,15-16,19-20,23-24,32-35H2,1-10H3,(H,66,76)(H,67,77)(H,68,78)(H,69,79)(H,70,74)(H,71,75)/t36-,37-,45-,48+,49?,50-,51-,52+,53+/m0/s1.

What are the key properties of 1-N-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]-4-N-[(3S)-2-[(2R)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-methylsulfanylbutanoyl]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-7-yl]benzene-1,4-dicarboxamide?

1-N-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]-4-N-[(3S)-2-[(2R)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-methylsulfanylbutanoyl]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-7-yl]benzene-1,4-dicarboxamide has a molecular weight of 1139.48 g/mol, XLogP of 5.65, 18 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]-4-N-[(3S)-2-[(2R)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-methylsulfanylbutanoyl]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-7-yl]benzene-1,4-dicarboxamide is sourced from PubChem (CID 118504481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).