6-N-[(3S)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-1-N-[(5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]indole-1,6-dicarboxamide

C65H83N11O8 — CID 118497948

About 6-N-[(3S)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-1-N-[(5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]indole-1,6-dicarboxamide

6-N-[(3S)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-1-N-[(5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]indole-1,6-dicarboxamide (PubChem CID 118497948) has the molecular formula C65H83N11O8 and a molecular weight of 1146.45 g/mol. Its IUPAC name is 6-N-[(3S)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-1-N-[(5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]indole-1,6-dicarboxamide.

Molecular Properties

• Compound Name: 6-N-[(3S)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-1-N-[(5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]indole-1,6-dicarboxamide
• PubChem CID: 118497948
• Molecular Formula: C65H83N11O8
• Molecular Weight: 1146.45 g/mol
• Exact Mass: 1145.64
• IUPAC Name: 6-N-[(3S)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-1-N-[(5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]indole-1,6-dicarboxamide
• SMILES: CN[C@@H](C)C(=O)N[C@H](C(=O)N1Cc2cc(NC(=O)c3ccc4ccn(C(=O)NC5C[C@@H](C(=O)NC6CCCc7ccccc76)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C5)c4c3)ccc2C[C@H]1C(=O)NC1CCCc2ccccc21)C(C)(C)C
• InChI: InChI=1S/C65H83N11O8/c1-37(66-9)56(77)72-54(64(3,4)5)61(82)75-35-44-31-45(28-27-42(44)32-52(75)59(80)70-49-23-15-19-39-17-11-13-21-47(39)49)68-58(79)43-26-25-41-29-30-74(51(41)33-43)63(84)69-46-34-53(60(81)71-50-24-16-20-40-18-12-14-22-48(40)50)76(36-46)62(83)55(65(6,7)8)73-57(78)38(2)67-10/h11-14,17-18,21-22,25-31,33,37-38,46,49-50,52-55,66-67H,15-16,19-20,23-24,32,34-36H2,1-10H3,(H,68,79)(H,69,84)(H,70,80)(H,71,81)(H,72,77)(H,73,78)/t37-,38-,46?,49?,50?,52-,53-,54+,55+/m0/s1
• InChIKey: SAOLJERBTRGSIJ-OLLRURIWSA-N
• XLogP: 6.34
• TPSA: 244.21 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1146.45
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 6-N-[(3S)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-1-N-[(5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]indole-1,6-dicarboxamide?

The IUPAC name of 6-N-[(3S)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-1-N-[(5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]indole-1,6-dicarboxamide (CID 118497948) is 6-N-[(3S)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-1-N-[(5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]indole-1,6-dicarboxamide.

What is the SMILES notation for 6-N-[(3S)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-1-N-[(5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]indole-1,6-dicarboxamide?

The canonical SMILES for 6-N-[(3S)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-1-N-[(5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]indole-1,6-dicarboxamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1Cc2cc(NC(=O)c3ccc4ccn(C(=O)NC5C[C@@H](C(=O)NC6CCCc7ccccc76)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C5)c4c3)ccc2C[C@H]1C(=O)NC1CCCc2ccccc21)C(C)(C)C.

What is the InChIKey of 6-N-[(3S)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-1-N-[(5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]indole-1,6-dicarboxamide?

The InChIKey is SAOLJERBTRGSIJ-OLLRURIWSA-N. The full InChI is InChI=1S/C65H83N11O8/c1-37(66-9)56(77)72-54(64(3,4)5)61(82)75-35-44-31-45(28-27-42(44)32-52(75)59(80)70-49-23-15-19-39-17-11-13-21-47(39)49)68-58(79)43-26-25-41-29-30-74(51(41)33-43)63(84)69-46-34-53(60(81)71-50-24-16-20-40-18-12-14-22-48(40)50)76(36-46)62(83)55(65(6,7)8)73-57(78)38(2)67-10/h11-14,17-18,21-22,25-31,33,37-38,46,49-50,52-55,66-67H,15-16,19-20,23-24,32,34-36H2,1-10H3,(H,68,79)(H,69,84)(H,70,80)(H,71,81)(H,72,77)(H,73,78)/t37-,38-,46?,49?,50?,52-,53-,54+,55+/m0/s1.

What are the key properties of 6-N-[(3S)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-1-N-[(5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]indole-1,6-dicarboxamide?

6-N-[(3S)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-1-N-[(5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]indole-1,6-dicarboxamide has a molecular weight of 1146.45 g/mol, XLogP of 6.34, 15 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-N-[(3S)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-1-N-[(5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]indole-1,6-dicarboxamide is sourced from PubChem (CID 118497948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).