prop-2-enyl N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[4-[2-[4-[2-[6-[4-[[1-(difluoromethyl)pyrazol-4-yl]-(4-hydroxyphenyl)carbamoyl]-1,5-dimethylpyrrol-2-yl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]phenoxy]ethyl]morpholin-4-ium-4-yl]methyl]-3-(methylaminomethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

C75H90F2N13O11+ — CID 170353900

About prop-2-enyl N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[4-[2-[4-[2-[6-[4-[[1-(difluoromethyl)pyrazol-4-yl]-(4-hydroxyphenyl)carbamoyl]-1,5-dimethylpyrrol-2-yl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]phenoxy]ethyl]morpholin-4-ium-4-yl]methyl]-3-(methylaminomethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

prop-2-enyl N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[4-[2-[4-[2-[6-[4-[[1-(difluoromethyl)pyrazol-4-yl]-(4-hydroxyphenyl)carbamoyl]-1,5-dimethylpyrrol-2-yl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]phenoxy]ethyl]morpholin-4-ium-4-yl]methyl]-3-(methylaminomethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 170353900) has the molecular formula C75H90F2N13O11+ and a molecular weight of 1387.62 g/mol. Its IUPAC name is prop-2-enyl N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[4-[2-[4-[2-[6-[4-[[1-(difluoromethyl)pyrazol-4-yl]-(4-hydroxyphenyl)carbamoyl]-1,5-dimethylpyrrol-2-yl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]phenoxy]ethyl]morpholin-4-ium-4-yl]methyl]-3-(methylaminomethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: prop-2-enyl N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[4-[2-[4-[2-[6-[4-[[1-(difluoromethyl)pyrazol-4-yl]-(4-hydroxyphenyl)carbamoyl]-1,5-dimethylpyrrol-2-yl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]phenoxy]ethyl]morpholin-4-ium-4-yl]methyl]-3-(methylaminomethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 170353900
• Molecular Formula: C75H90F2N13O11+
• Molecular Weight: 1387.62 g/mol
• Exact Mass: 1386.68
• IUPAC Name: prop-2-enyl N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[4-[2-[4-[2-[6-[4-[[1-(difluoromethyl)pyrazol-4-yl]-(4-hydroxyphenyl)carbamoyl]-1,5-dimethylpyrrol-2-yl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]phenoxy]ethyl]morpholin-4-ium-4-yl]methyl]-3-(methylaminomethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: C=CCOC(=O)N[C@H](C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(C[N+]2(CCOc3ccc(CC(=O)N4CCc5cc(-c6cc(C(=O)N(c7ccc(O)cc7)c7cnn(C(F)F)c7)c(C)n6C)c(C(=O)N6Cc7ccccc7C[C@H]6C)cc5C4)cc3)CCOCC2)c(CNC)c1)C(C)C
• InChI: InChI=1S/C75H89F2N13O11/c1-8-31-101-75(98)84-68(47(2)3)70(94)83-65(14-11-26-80-74(78)97)69(93)82-57-18-17-54(55(37-57)41-79-6)46-90(28-32-99-33-29-90)30-34-100-61-23-15-50(16-24-61)36-67(92)86-27-25-52-38-63(64(39-56(52)43-86)71(95)87-44-53-13-10-9-12-51(53)35-48(87)4)66-40-62(49(5)85(66)7)72(96)89(58-19-21-60(91)22-20-58)59-42-81-88(45-59)73(76)77/h8-10,12-13,15-24,37-40,42,45,47-48,65,68,73,79H,1,11,14,25-36,41,43-44,46H2,2-7H3,(H6-,78,80,82,83,84,91,93,94,97,98)/p+1/t48-,65+,68+/m1/s1
• InChIKey: OUWIUMISJQUBAD-AYRLDEIJSA-O
• XLogP: 8.94
• TPSA: 286.05 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 28
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1387.62
LogP ≤ 5	8.94
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[4-[2-[4-[2-[6-[4-[[1-(difluoromethyl)pyrazol-4-yl]-(4-hydroxyphenyl)carbamoyl]-1,5-dimethylpyrrol-2-yl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]phenoxy]ethyl]morpholin-4-ium-4-yl]methyl]-3-(methylaminomethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of prop-2-enyl N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[4-[2-[4-[2-[6-[4-[[1-(difluoromethyl)pyrazol-4-yl]-(4-hydroxyphenyl)carbamoyl]-1,5-dimethylpyrrol-2-yl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]phenoxy]ethyl]morpholin-4-ium-4-yl]methyl]-3-(methylaminomethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 170353900) is prop-2-enyl N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[4-[2-[4-[2-[6-[4-[[1-(difluoromethyl)pyrazol-4-yl]-(4-hydroxyphenyl)carbamoyl]-1,5-dimethylpyrrol-2-yl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]phenoxy]ethyl]morpholin-4-ium-4-yl]methyl]-3-(methylaminomethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for prop-2-enyl N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[4-[2-[4-[2-[6-[4-[[1-(difluoromethyl)pyrazol-4-yl]-(4-hydroxyphenyl)carbamoyl]-1,5-dimethylpyrrol-2-yl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]phenoxy]ethyl]morpholin-4-ium-4-yl]methyl]-3-(methylaminomethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for prop-2-enyl N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[4-[2-[4-[2-[6-[4-[[1-(difluoromethyl)pyrazol-4-yl]-(4-hydroxyphenyl)carbamoyl]-1,5-dimethylpyrrol-2-yl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]phenoxy]ethyl]morpholin-4-ium-4-yl]methyl]-3-(methylaminomethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is C=CCOC(=O)N[C@H](C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(C[N+]2(CCOc3ccc(CC(=O)N4CCc5cc(-c6cc(C(=O)N(c7ccc(O)cc7)c7cnn(C(F)F)c7)c(C)n6C)c(C(=O)N6Cc7ccccc7C[C@H]6C)cc5C4)cc3)CCOCC2)c(CNC)c1)C(C)C.

What is the InChIKey of prop-2-enyl N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[4-[2-[4-[2-[6-[4-[[1-(difluoromethyl)pyrazol-4-yl]-(4-hydroxyphenyl)carbamoyl]-1,5-dimethylpyrrol-2-yl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]phenoxy]ethyl]morpholin-4-ium-4-yl]methyl]-3-(methylaminomethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is OUWIUMISJQUBAD-AYRLDEIJSA-O. The full InChI is InChI=1S/C75H89F2N13O11/c1-8-31-101-75(98)84-68(47(2)3)70(94)83-65(14-11-26-80-74(78)97)69(93)82-57-18-17-54(55(37-57)41-79-6)46-90(28-32-99-33-29-90)30-34-100-61-23-15-50(16-24-61)36-67(92)86-27-25-52-38-63(64(39-56(52)43-86)71(95)87-44-53-13-10-9-12-51(53)35-48(87)4)66-40-62(49(5)85(66)7)72(96)89(58-19-21-60(91)22-20-58)59-42-81-88(45-59)73(76)77/h8-10,12-13,15-24,37-40,42,45,47-48,65,68,73,79H,1,11,14,25-36,41,43-44,46H2,2-7H3,(H6-,78,80,82,83,84,91,93,94,97,98)/p+1/t48-,65+,68+/m1/s1.

What are the key properties of prop-2-enyl N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[4-[2-[4-[2-[6-[4-[[1-(difluoromethyl)pyrazol-4-yl]-(4-hydroxyphenyl)carbamoyl]-1,5-dimethylpyrrol-2-yl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]phenoxy]ethyl]morpholin-4-ium-4-yl]methyl]-3-(methylaminomethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

prop-2-enyl N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[4-[2-[4-[2-[6-[4-[[1-(difluoromethyl)pyrazol-4-yl]-(4-hydroxyphenyl)carbamoyl]-1,5-dimethylpyrrol-2-yl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]phenoxy]ethyl]morpholin-4-ium-4-yl]methyl]-3-(methylaminomethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 1387.62 g/mol, XLogP of 8.94, 28 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[4-[2-[4-[2-[6-[4-[[1-(difluoromethyl)pyrazol-4-yl]-(4-hydroxyphenyl)carbamoyl]-1,5-dimethylpyrrol-2-yl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]phenoxy]ethyl]morpholin-4-ium-4-yl]methyl]-3-(methylaminomethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 170353900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).