tert-butyl 3-[(2S)-3-[[2-[[(2S)-6-[[4-(4,4-dimethyl-2-oxopentyl)piperazine-1-carbonyl]amino]-1-[[(2S)-1-[(2R)-2-[[2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-6,6-dimethyl-1,4-dioxoheptan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]-3-[4-[[[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]acetyl]amino]methyl]phenyl]propanoyl]amino]-4-propoxybutanoyl]amino]-3-oxopropyl]indole-1-carboxylate

C93H140N16O22 — CID 177080508

About tert-butyl 3-[(2S)-3-[[2-[[(2S)-6-[[4-(4,4-dimethyl-2-oxopentyl)piperazine-1-carbonyl]amino]-1-[[(2S)-1-[(2R)-2-[[2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-6,6-dimethyl-1,4-dioxoheptan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]-3-[4-[[[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]acetyl]amino]methyl]phenyl]propanoyl]amino]-4-propoxybutanoyl]amino]-3-oxopropyl]indole-1-carboxylate

tert-butyl 3-[(2S)-3-[[2-[[(2S)-6-[[4-(4,4-dimethyl-2-oxopentyl)piperazine-1-carbonyl]amino]-1-[[(2S)-1-[(2R)-2-[[2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-6,6-dimethyl-1,4-dioxoheptan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]-3-[4-[[[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]acetyl]amino]methyl]phenyl]propanoyl]amino]-4-propoxybutanoyl]amino]-3-oxopropyl]indole-1-carboxylate (PubChem CID 177080508) has the molecular formula C93H140N16O22 and a molecular weight of 1834.23 g/mol. Its IUPAC name is tert-butyl 3-[(2S)-3-[[2-[[(2S)-6-[[4-(4,4-dimethyl-2-oxopentyl)piperazine-1-carbonyl]amino]-1-[[(2S)-1-[(2R)-2-[[2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-6,6-dimethyl-1,4-dioxoheptan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]-3-[4-[[[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]acetyl]amino]methyl]phenyl]propanoyl]amino]-4-propoxybutanoyl]amino]-3-oxopropyl]indole-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[(2S)-3-[[2-[[(2S)-6-[[4-(4,4-dimethyl-2-oxopentyl)piperazine-1-carbonyl]amino]-1-[[(2S)-1-[(2R)-2-[[2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-6,6-dimethyl-1,4-dioxoheptan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]-3-[4-[[[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]acetyl]amino]methyl]phenyl]propanoyl]amino]-4-propoxybutanoyl]amino]-3-oxopropyl]indole-1-carboxylate
• PubChem CID: 177080508
• Molecular Formula: C93H140N16O22
• Molecular Weight: 1834.23 g/mol
• Exact Mass: 1833.03
• IUPAC Name: tert-butyl 3-[(2S)-3-[[2-[[(2S)-6-[[4-(4,4-dimethyl-2-oxopentyl)piperazine-1-carbonyl]amino]-1-[[(2S)-1-[(2R)-2-[[2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-6,6-dimethyl-1,4-dioxoheptan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]-3-[4-[[[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]acetyl]amino]methyl]phenyl]propanoyl]amino]-4-propoxybutanoyl]amino]-3-oxopropyl]indole-1-carboxylate
• SMILES: CCCOCC[C@H](NC(=O)[C@H](Cc1ccc(CNC(=O)COCCOCCNC(=O)OC(C)(C)C)cc1)NC(=O)[C@H](Cc1ccccc1)NC)C(=O)N[C@@H](Cc1cn(C(=O)OC(C)(C)C)c2ccccc12)C(=O)NCC(=O)N[C@@H](CCCCNC(=O)N1CCN(CC(=O)CC(C)(C)C)CC1)C(=O)N[C@@H](CC(=O)CC(C)(C)C)C(=O)N1CCC[C@@H]1C(=O)NCC(=O)NCC(=O)OC
• InChI: InChI=1S/C93H140N16O22/c1-16-43-127-44-35-69(102-84(120)71(103-83(119)70(94-14)48-61-25-18-17-19-26-61)49-62-31-33-63(34-32-62)54-97-78(114)60-129-47-46-128-45-37-96-88(124)130-92(8,9)10)82(118)104-72(50-64-58-109(89(125)131-93(11,12)13)74-29-21-20-27-67(64)74)80(116)99-56-77(113)101-68(28-22-23-36-95-87(123)107-41-39-106(40-42-107)59-66(111)53-91(5,6)7)81(117)105-73(51-65(110)52-90(2,3)4)86(122)108-38-24-30-75(108)85(121)100-55-76(112)98-57-79(115)126-15/h17-21,25-27,29,31-34,58,68-73,75,94H,16,22-24,28,30,35-57,59-60H2,1-15H3,(H,95,123)(H,96,124)(H,97,114)(H,98,112)(H,99,116)(H,100,121)(H,101,113)(H,102,120)(H,103,119)(H,104,118)(H,105,117)/t68-,69-,70-,71-,72-,73-,75+/m0/s1
• InChIKey: AZGBOCPXFCTOOT-FXILYYRLSA-N
• XLogP: 3.87
• TPSA: 487.51 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 25
• Rotatable Bonds: 51
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1834.23
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(2S)-3-[[2-[[(2S)-6-[[4-(4,4-dimethyl-2-oxopentyl)piperazine-1-carbonyl]amino]-1-[[(2S)-1-[(2R)-2-[[2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-6,6-dimethyl-1,4-dioxoheptan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]-3-[4-[[[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]acetyl]amino]methyl]phenyl]propanoyl]amino]-4-propoxybutanoyl]amino]-3-oxopropyl]indole-1-carboxylate?

The IUPAC name of tert-butyl 3-[(2S)-3-[[2-[[(2S)-6-[[4-(4,4-dimethyl-2-oxopentyl)piperazine-1-carbonyl]amino]-1-[[(2S)-1-[(2R)-2-[[2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-6,6-dimethyl-1,4-dioxoheptan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]-3-[4-[[[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]acetyl]amino]methyl]phenyl]propanoyl]amino]-4-propoxybutanoyl]amino]-3-oxopropyl]indole-1-carboxylate (CID 177080508) is tert-butyl 3-[(2S)-3-[[2-[[(2S)-6-[[4-(4,4-dimethyl-2-oxopentyl)piperazine-1-carbonyl]amino]-1-[[(2S)-1-[(2R)-2-[[2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-6,6-dimethyl-1,4-dioxoheptan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]-3-[4-[[[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]acetyl]amino]methyl]phenyl]propanoyl]amino]-4-propoxybutanoyl]amino]-3-oxopropyl]indole-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[(2S)-3-[[2-[[(2S)-6-[[4-(4,4-dimethyl-2-oxopentyl)piperazine-1-carbonyl]amino]-1-[[(2S)-1-[(2R)-2-[[2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-6,6-dimethyl-1,4-dioxoheptan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]-3-[4-[[[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]acetyl]amino]methyl]phenyl]propanoyl]amino]-4-propoxybutanoyl]amino]-3-oxopropyl]indole-1-carboxylate?

The canonical SMILES for tert-butyl 3-[(2S)-3-[[2-[[(2S)-6-[[4-(4,4-dimethyl-2-oxopentyl)piperazine-1-carbonyl]amino]-1-[[(2S)-1-[(2R)-2-[[2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-6,6-dimethyl-1,4-dioxoheptan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]-3-[4-[[[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]acetyl]amino]methyl]phenyl]propanoyl]amino]-4-propoxybutanoyl]amino]-3-oxopropyl]indole-1-carboxylate is CCCOCC[C@H](NC(=O)[C@H](Cc1ccc(CNC(=O)COCCOCCNC(=O)OC(C)(C)C)cc1)NC(=O)[C@H](Cc1ccccc1)NC)C(=O)N[C@@H](Cc1cn(C(=O)OC(C)(C)C)c2ccccc12)C(=O)NCC(=O)N[C@@H](CCCCNC(=O)N1CCN(CC(=O)CC(C)(C)C)CC1)C(=O)N[C@@H](CC(=O)CC(C)(C)C)C(=O)N1CCC[C@@H]1C(=O)NCC(=O)NCC(=O)OC.

What is the InChIKey of tert-butyl 3-[(2S)-3-[[2-[[(2S)-6-[[4-(4,4-dimethyl-2-oxopentyl)piperazine-1-carbonyl]amino]-1-[[(2S)-1-[(2R)-2-[[2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-6,6-dimethyl-1,4-dioxoheptan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]-3-[4-[[[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]acetyl]amino]methyl]phenyl]propanoyl]amino]-4-propoxybutanoyl]amino]-3-oxopropyl]indole-1-carboxylate?

The InChIKey is AZGBOCPXFCTOOT-FXILYYRLSA-N. The full InChI is InChI=1S/C93H140N16O22/c1-16-43-127-44-35-69(102-84(120)71(103-83(119)70(94-14)48-61-25-18-17-19-26-61)49-62-31-33-63(34-32-62)54-97-78(114)60-129-47-46-128-45-37-96-88(124)130-92(8,9)10)82(118)104-72(50-64-58-109(89(125)131-93(11,12)13)74-29-21-20-27-67(64)74)80(116)99-56-77(113)101-68(28-22-23-36-95-87(123)107-41-39-106(40-42-107)59-66(111)53-91(5,6)7)81(117)105-73(51-65(110)52-90(2,3)4)86(122)108-38-24-30-75(108)85(121)100-55-76(112)98-57-79(115)126-15/h17-21,25-27,29,31-34,58,68-73,75,94H,16,22-24,28,30,35-57,59-60H2,1-15H3,(H,95,123)(H,96,124)(H,97,114)(H,98,112)(H,99,116)(H,100,121)(H,101,113)(H,102,120)(H,103,119)(H,104,118)(H,105,117)/t68-,69-,70-,71-,72-,73-,75+/m0/s1.

What are the key properties of tert-butyl 3-[(2S)-3-[[2-[[(2S)-6-[[4-(4,4-dimethyl-2-oxopentyl)piperazine-1-carbonyl]amino]-1-[[(2S)-1-[(2R)-2-[[2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-6,6-dimethyl-1,4-dioxoheptan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]-3-[4-[[[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]acetyl]amino]methyl]phenyl]propanoyl]amino]-4-propoxybutanoyl]amino]-3-oxopropyl]indole-1-carboxylate?

tert-butyl 3-[(2S)-3-[[2-[[(2S)-6-[[4-(4,4-dimethyl-2-oxopentyl)piperazine-1-carbonyl]amino]-1-[[(2S)-1-[(2R)-2-[[2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-6,6-dimethyl-1,4-dioxoheptan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]-3-[4-[[[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]acetyl]amino]methyl]phenyl]propanoyl]amino]-4-propoxybutanoyl]amino]-3-oxopropyl]indole-1-carboxylate has a molecular weight of 1834.23 g/mol, XLogP of 3.87, 51 rotatable bonds, 12 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[(2S)-3-[[2-[[(2S)-6-[[4-(4,4-dimethyl-2-oxopentyl)piperazine-1-carbonyl]amino]-1-[[(2S)-1-[(2R)-2-[[2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-6,6-dimethyl-1,4-dioxoheptan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]-3-[4-[[[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]acetyl]amino]methyl]phenyl]propanoyl]amino]-4-propoxybutanoyl]amino]-3-oxopropyl]indole-1-carboxylate is sourced from PubChem (CID 177080508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).