[(2S)-1-[[(2S)-1-[(2S,4S)-4-[[1-[[[(3S)-2-[(2S)-2-amino-3,3-dimethylbutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-[(1S)-2-methoxy-1-phenylethyl]amino]methyl]cyclopropanecarbonyl]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]-methylcarbamic acid

C56H76N8O9 — CID 118323172

About [(2S)-1-[[(2S)-1-[(2S,4S)-4-[[1-[[[(3S)-2-[(2S)-2-amino-3,3-dimethylbutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-[(1S)-2-methoxy-1-phenylethyl]amino]methyl]cyclopropanecarbonyl]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]-methylcarbamic acid

[(2S)-1-[[(2S)-1-[(2S,4S)-4-[[1-[[[(3S)-2-[(2S)-2-amino-3,3-dimethylbutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-[(1S)-2-methoxy-1-phenylethyl]amino]methyl]cyclopropanecarbonyl]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]-methylcarbamic acid (PubChem CID 118323172) has the molecular formula C56H76N8O9 and a molecular weight of 1005.27 g/mol. Its IUPAC name is [(2S)-1-[[(2S)-1-[(2S,4S)-4-[[1-[[[(3S)-2-[(2S)-2-amino-3,3-dimethylbutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-[(1S)-2-methoxy-1-phenylethyl]amino]methyl]cyclopropanecarbonyl]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]-methylcarbamic acid.

Molecular Properties

• Compound Name: [(2S)-1-[[(2S)-1-[(2S,4S)-4-[[1-[[[(3S)-2-[(2S)-2-amino-3,3-dimethylbutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-[(1S)-2-methoxy-1-phenylethyl]amino]methyl]cyclopropanecarbonyl]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]-methylcarbamic acid
• PubChem CID: 118323172
• Molecular Formula: C56H76N8O9
• Molecular Weight: 1005.27 g/mol
• Exact Mass: 1004.57
• IUPAC Name: [(2S)-1-[[(2S)-1-[(2S,4S)-4-[[1-[[[(3S)-2-[(2S)-2-amino-3,3-dimethylbutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-[(1S)-2-methoxy-1-phenylethyl]amino]methyl]cyclopropanecarbonyl]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]-methylcarbamic acid
• SMILES: COC[C@H](c1ccccc1)N(CC1(C(=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)O)C(C)(C)C)C2)CC1)C(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](N)C(C)(C)C
• InChI: InChI=1S/C56H76N8O9/c1-34(61(8)53(71)72)47(65)60-46(55(5,6)7)51(69)63-31-39(29-42(63)48(66)59-41-25-17-23-35-18-15-16-24-40(35)41)58-52(70)56(26-27-56)33-64(44(32-73-9)36-19-11-10-12-20-36)49(67)43-28-37-21-13-14-22-38(37)30-62(43)50(68)45(57)54(2,3)4/h10-16,18-22,24,34,39,41-46H,17,23,25-33,57H2,1-9H3,(H,58,70)(H,59,66)(H,60,65)(H,71,72)/t34-,39-,41+,42-,43-,44+,45+,46+/m0/s1
• InChIKey: AARSQGUEHBRYJH-MRGAIHDLSA-N
• XLogP: 5.12
• TPSA: 224.02 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1005.27
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(2S)-1-[(2S,4S)-4-[[1-[[[(3S)-2-[(2S)-2-amino-3,3-dimethylbutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-[(1S)-2-methoxy-1-phenylethyl]amino]methyl]cyclopropanecarbonyl]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]-methylcarbamic acid?

The IUPAC name of [(2S)-1-[[(2S)-1-[(2S,4S)-4-[[1-[[[(3S)-2-[(2S)-2-amino-3,3-dimethylbutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-[(1S)-2-methoxy-1-phenylethyl]amino]methyl]cyclopropanecarbonyl]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]-methylcarbamic acid (CID 118323172) is [(2S)-1-[[(2S)-1-[(2S,4S)-4-[[1-[[[(3S)-2-[(2S)-2-amino-3,3-dimethylbutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-[(1S)-2-methoxy-1-phenylethyl]amino]methyl]cyclopropanecarbonyl]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]-methylcarbamic acid.

What is the SMILES notation for [(2S)-1-[[(2S)-1-[(2S,4S)-4-[[1-[[[(3S)-2-[(2S)-2-amino-3,3-dimethylbutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-[(1S)-2-methoxy-1-phenylethyl]amino]methyl]cyclopropanecarbonyl]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]-methylcarbamic acid?

The canonical SMILES for [(2S)-1-[[(2S)-1-[(2S,4S)-4-[[1-[[[(3S)-2-[(2S)-2-amino-3,3-dimethylbutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-[(1S)-2-methoxy-1-phenylethyl]amino]methyl]cyclopropanecarbonyl]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]-methylcarbamic acid is COC[C@H](c1ccccc1)N(CC1(C(=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)O)C(C)(C)C)C2)CC1)C(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](N)C(C)(C)C.

What is the InChIKey of [(2S)-1-[[(2S)-1-[(2S,4S)-4-[[1-[[[(3S)-2-[(2S)-2-amino-3,3-dimethylbutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-[(1S)-2-methoxy-1-phenylethyl]amino]methyl]cyclopropanecarbonyl]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]-methylcarbamic acid?

The InChIKey is AARSQGUEHBRYJH-MRGAIHDLSA-N. The full InChI is InChI=1S/C56H76N8O9/c1-34(61(8)53(71)72)47(65)60-46(55(5,6)7)51(69)63-31-39(29-42(63)48(66)59-41-25-17-23-35-18-15-16-24-40(35)41)58-52(70)56(26-27-56)33-64(44(32-73-9)36-19-11-10-12-20-36)49(67)43-28-37-21-13-14-22-38(37)30-62(43)50(68)45(57)54(2,3)4/h10-16,18-22,24,34,39,41-46H,17,23,25-33,57H2,1-9H3,(H,58,70)(H,59,66)(H,60,65)(H,71,72)/t34-,39-,41+,42-,43-,44+,45+,46+/m0/s1.

What are the key properties of [(2S)-1-[[(2S)-1-[(2S,4S)-4-[[1-[[[(3S)-2-[(2S)-2-amino-3,3-dimethylbutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-[(1S)-2-methoxy-1-phenylethyl]amino]methyl]cyclopropanecarbonyl]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]-methylcarbamic acid?

[(2S)-1-[[(2S)-1-[(2S,4S)-4-[[1-[[[(3S)-2-[(2S)-2-amino-3,3-dimethylbutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-[(1S)-2-methoxy-1-phenylethyl]amino]methyl]cyclopropanecarbonyl]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]-methylcarbamic acid has a molecular weight of 1005.27 g/mol, XLogP of 5.12, 16 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[[(2S)-1-[(2S,4S)-4-[[1-[[[(3S)-2-[(2S)-2-amino-3,3-dimethylbutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-[(1S)-2-methoxy-1-phenylethyl]amino]methyl]cyclopropanecarbonyl]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]-methylcarbamic acid is sourced from PubChem (CID 118323172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).