[1-[[1-[(2S,4S)-4-[[1-[[[(1S)-2-methoxy-1-phenylethyl]-(1,2,3,4-tetrahydroisoquinoline-3-carbonyl)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

C50H65N7O8 — CID 118323268

About [1-[[1-[(2S,4S)-4-[[1-[[[(1S)-2-methoxy-1-phenylethyl]-(1,2,3,4-tetrahydroisoquinoline-3-carbonyl)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

[1-[[1-[(2S,4S)-4-[[1-[[[(1S)-2-methoxy-1-phenylethyl]-(1,2,3,4-tetrahydroisoquinoline-3-carbonyl)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 118323268) has the molecular formula C50H65N7O8 and a molecular weight of 892.11 g/mol. Its IUPAC name is [1-[[1-[(2S,4S)-4-[[1-[[[(1S)-2-methoxy-1-phenylethyl]-(1,2,3,4-tetrahydroisoquinoline-3-carbonyl)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: [1-[[1-[(2S,4S)-4-[[1-[[[(1S)-2-methoxy-1-phenylethyl]-(1,2,3,4-tetrahydroisoquinoline-3-carbonyl)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: 118323268
• Molecular Formula: C50H65N7O8
• Molecular Weight: 892.11 g/mol
• Exact Mass: 891.49
• IUPAC Name: [1-[[1-[(2S,4S)-4-[[1-[[[(1S)-2-methoxy-1-phenylethyl]-(1,2,3,4-tetrahydroisoquinoline-3-carbonyl)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(NC(=O)C(C)N(C)C(=O)O)C(C)(C)C)C2)CC1)C(=O)C1Cc2ccccc2CN1
• InChI: InChI=1S/C50H65N7O8/c1-31(55(5)48(63)64)43(58)54-42(49(2,3)4)46(61)56-28-36(26-40(56)44(59)53-38-22-14-20-32-15-12-13-21-37(32)38)52-47(62)50(23-24-50)30-57(41(29-65-6)33-16-8-7-9-17-33)45(60)39-25-34-18-10-11-19-35(34)27-51-39/h7-13,15-19,21,31,36,38-42,51H,14,20,22-30H2,1-6H3,(H,52,62)(H,53,59)(H,54,58)(H,63,64)/t31?,36-,38+,39?,40-,41+,42?/m0/s1
• InChIKey: LUYCQVLMTYZALD-FJZCSFFDSA-N
• XLogP: 4.51
• TPSA: 189.72 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	892.11
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [1-[[1-[(2S,4S)-4-[[1-[[[(1S)-2-methoxy-1-phenylethyl]-(1,2,3,4-tetrahydroisoquinoline-3-carbonyl)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 [1-[[1-[(2S,4S)-4-[[1-[[[(1S)-2-methoxy-1-phenylethyl]-(1,2,3,4-tetrahydroisoquinoline-3-carbonyl)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 118323268) is [1-[[1-[(2S,4S)-4-[[1-[[[(1S)-2-methoxy-1-phenylethyl]-(1,2,3,4-tetrahydroisoquinoline-3-carbonyl)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 [1-[[1-[(2S,4S)-4-[[1-[[[(1S)-2-methoxy-1-phenylethyl]-(1,2,3,4-tetrahydroisoquinoline-3-carbonyl)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 [1-[[1-[(2S,4S)-4-[[1-[[[(1S)-2-methoxy-1-phenylethyl]-(1,2,3,4-tetrahydroisoquinoline-3-carbonyl)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(NC(=O)C(C)N(C)C(=O)O)C(C)(C)C)C2)CC1)C(=O)C1Cc2ccccc2CN1.

What is the InChIKey of [1-[[1-[(2S,4S)-4-[[1-[[[(1S)-2-methoxy-1-phenylethyl]-(1,2,3,4-tetrahydroisoquinoline-3-carbonyl)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 LUYCQVLMTYZALD-FJZCSFFDSA-N. The full InChI is InChI=1S/C50H65N7O8/c1-31(55(5)48(63)64)43(58)54-42(49(2,3)4)46(61)56-28-36(26-40(56)44(59)53-38-22-14-20-32-15-12-13-21-37(32)38)52-47(62)50(23-24-50)30-57(41(29-65-6)33-16-8-7-9-17-33)45(60)39-25-34-18-10-11-19-35(34)27-51-39/h7-13,15-19,21,31,36,38-42,51H,14,20,22-30H2,1-6H3,(H,52,62)(H,53,59)(H,54,58)(H,63,64)/t31?,36-,38+,39?,40-,41+,42?/m0/s1.

What are the key properties of [1-[[1-[(2S,4S)-4-[[1-[[[(1S)-2-methoxy-1-phenylethyl]-(1,2,3,4-tetrahydroisoquinoline-3-carbonyl)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?

[1-[[1-[(2S,4S)-4-[[1-[[[(1S)-2-methoxy-1-phenylethyl]-(1,2,3,4-tetrahydroisoquinoline-3-carbonyl)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 892.11 g/mol, XLogP of 4.51, 15 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[1-[(2S,4S)-4-[[1-[[[(1S)-2-methoxy-1-phenylethyl]-(1,2,3,4-tetrahydroisoquinoline-3-carbonyl)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 118323268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).