tert-butyl N-[(2S)-1-[[(2S)-1-[(2S,4S)-4-[[5-[[[(3S)-2-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3-dimethylbutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-[(1R)-2-methoxy-1-phenylethyl]amino]methyl]indole-1-carbonyl]amino]-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate

C80H95N9O11 — CID 126692497

About tert-butyl N-[(2S)-1-[[(2S)-1-[(2S,4S)-4-[[5-[[[(3S)-2-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3-dimethylbutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-[(1R)-2-methoxy-1-phenylethyl]amino]methyl]indole-1-carbonyl]amino]-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate

tert-butyl N-[(2S)-1-[[(2S)-1-[(2S,4S)-4-[[5-[[[(3S)-2-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3-dimethylbutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-[(1R)-2-methoxy-1-phenylethyl]amino]methyl]indole-1-carbonyl]amino]-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate (PubChem CID 126692497) has the molecular formula C80H95N9O11 and a molecular weight of 1358.69 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(2S)-1-[(2S,4S)-4-[[5-[[[(3S)-2-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3-dimethylbutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-[(1R)-2-methoxy-1-phenylethyl]amino]methyl]indole-1-carbonyl]amino]-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[[(2S)-1-[(2S,4S)-4-[[5-[[[(3S)-2-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3-dimethylbutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-[(1R)-2-methoxy-1-phenylethyl]amino]methyl]indole-1-carbonyl]amino]-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
• PubChem CID: 126692497
• Molecular Formula: C80H95N9O11
• Molecular Weight: 1358.69 g/mol
• Exact Mass: 1357.72
• IUPAC Name: tert-butyl N-[(2S)-1-[[(2S)-1-[(2S,4S)-4-[[5-[[[(3S)-2-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3-dimethylbutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-[(1R)-2-methoxy-1-phenylethyl]amino]methyl]indole-1-carbonyl]amino]-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
• SMILES: COC[C@@H](c1ccccc1)N(Cc1ccc2c(ccn2C(=O)N[C@H]2C[C@@H](C(=O)N[C@@H]3CCCc4ccccc43)N(C(=O)[C@@H](NC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)C(C)(C)C)C2)c1)C(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(C)(C)C
• InChI: InChI=1S/C80H95N9O11/c1-49(85(11)77(97)100-80(8,9)10)70(90)83-68(78(2,3)4)73(93)89-46-56(43-65(89)71(91)82-63-36-24-30-51-25-18-19-31-57(51)63)81-75(95)86-40-39-54-41-50(37-38-64(54)86)44-87(67(48-98-12)52-26-14-13-15-27-52)72(92)66-42-53-28-16-17-29-55(53)45-88(66)74(94)69(79(5,6)7)84-76(96)99-47-62-60-34-22-20-32-58(60)59-33-21-23-35-61(59)62/h13-23,25-29,31-35,37-41,49,56,62-63,65-69H,24,30,36,42-48H2,1-12H3,(H,81,95)(H,82,91)(H,83,90)(H,84,96)/t49-,56-,63+,65-,66-,67-,68+,69+/m0/s1
• InChIKey: KAAKZOLMTRIFIC-LUOFOYFMSA-N
• XLogP: 11.77
• TPSA: 230.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1358.69
LogP ≤ 5	11.77
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[(2S)-1-[(2S,4S)-4-[[5-[[[(3S)-2-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3-dimethylbutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-[(1R)-2-methoxy-1-phenylethyl]amino]methyl]indole-1-carbonyl]amino]-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?

The IUPAC name of tert-butyl N-[(2S)-1-[[(2S)-1-[(2S,4S)-4-[[5-[[[(3S)-2-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3-dimethylbutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-[(1R)-2-methoxy-1-phenylethyl]amino]methyl]indole-1-carbonyl]amino]-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate (CID 126692497) is tert-butyl N-[(2S)-1-[[(2S)-1-[(2S,4S)-4-[[5-[[[(3S)-2-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3-dimethylbutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-[(1R)-2-methoxy-1-phenylethyl]amino]methyl]indole-1-carbonyl]amino]-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-[[(2S)-1-[(2S,4S)-4-[[5-[[[(3S)-2-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3-dimethylbutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-[(1R)-2-methoxy-1-phenylethyl]amino]methyl]indole-1-carbonyl]amino]-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-[[(2S)-1-[(2S,4S)-4-[[5-[[[(3S)-2-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3-dimethylbutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-[(1R)-2-methoxy-1-phenylethyl]amino]methyl]indole-1-carbonyl]amino]-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate is COC[C@@H](c1ccccc1)N(Cc1ccc2c(ccn2C(=O)N[C@H]2C[C@@H](C(=O)N[C@@H]3CCCc4ccccc43)N(C(=O)[C@@H](NC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)C(C)(C)C)C2)c1)C(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(C)(C)C.

What is the InChIKey of tert-butyl N-[(2S)-1-[[(2S)-1-[(2S,4S)-4-[[5-[[[(3S)-2-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3-dimethylbutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-[(1R)-2-methoxy-1-phenylethyl]amino]methyl]indole-1-carbonyl]amino]-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?

The InChIKey is KAAKZOLMTRIFIC-LUOFOYFMSA-N. The full InChI is InChI=1S/C80H95N9O11/c1-49(85(11)77(97)100-80(8,9)10)70(90)83-68(78(2,3)4)73(93)89-46-56(43-65(89)71(91)82-63-36-24-30-51-25-18-19-31-57(51)63)81-75(95)86-40-39-54-41-50(37-38-64(54)86)44-87(67(48-98-12)52-26-14-13-15-27-52)72(92)66-42-53-28-16-17-29-55(53)45-88(66)74(94)69(79(5,6)7)84-76(96)99-47-62-60-34-22-20-32-58(60)59-33-21-23-35-61(59)62/h13-23,25-29,31-35,37-41,49,56,62-63,65-69H,24,30,36,42-48H2,1-12H3,(H,81,95)(H,82,91)(H,83,90)(H,84,96)/t49-,56-,63+,65-,66-,67-,68+,69+/m0/s1.

What are the key properties of tert-butyl N-[(2S)-1-[[(2S)-1-[(2S,4S)-4-[[5-[[[(3S)-2-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3-dimethylbutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-[(1R)-2-methoxy-1-phenylethyl]amino]methyl]indole-1-carbonyl]amino]-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?

tert-butyl N-[(2S)-1-[[(2S)-1-[(2S,4S)-4-[[5-[[[(3S)-2-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3-dimethylbutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-[(1R)-2-methoxy-1-phenylethyl]amino]methyl]indole-1-carbonyl]amino]-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate has a molecular weight of 1358.69 g/mol, XLogP of 11.77, 18 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[[(2S)-1-[(2S,4S)-4-[[5-[[[(3S)-2-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3-dimethylbutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-[(1R)-2-methoxy-1-phenylethyl]amino]methyl]indole-1-carbonyl]amino]-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 126692497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).