[4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-2-[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]methyl]phenyl]methyl-[3-[(3R)-2-[4-chloro-2-[4-[(5-cyano-1,2-dimethylpyrrol-3-yl)-(4-hydroxyphenyl)carbamoyl]-1,5-dimethylpyrrol-2-yl]benzoyl]-3,4-dihydro-1H-isoquinolin-3-yl]propyl]-dimethylazanium

C76H86ClN12O8+ — CID 170353843

About [4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-2-[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]methyl]phenyl]methyl-[3-[(3R)-2-[4-chloro-2-[4-[(5-cyano-1,2-dimethylpyrrol-3-yl)-(4-hydroxyphenyl)carbamoyl]-1,5-dimethylpyrrol-2-yl]benzoyl]-3,4-dihydro-1H-isoquinolin-3-yl]propyl]-dimethylazanium

[4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-2-[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]methyl]phenyl]methyl-[3-[(3R)-2-[4-chloro-2-[4-[(5-cyano-1,2-dimethylpyrrol-3-yl)-(4-hydroxyphenyl)carbamoyl]-1,5-dimethylpyrrol-2-yl]benzoyl]-3,4-dihydro-1H-isoquinolin-3-yl]propyl]-dimethylazanium (PubChem CID 170353843) has the molecular formula C76H86ClN12O8+ and a molecular weight of 1331.05 g/mol. Its IUPAC name is [4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-2-[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]methyl]phenyl]methyl-[3-[(3R)-2-[4-chloro-2-[4-[(5-cyano-1,2-dimethylpyrrol-3-yl)-(4-hydroxyphenyl)carbamoyl]-1,5-dimethylpyrrol-2-yl]benzoyl]-3,4-dihydro-1H-isoquinolin-3-yl]propyl]-dimethylazanium.

Molecular Properties

• Compound Name: [4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-2-[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]methyl]phenyl]methyl-[3-[(3R)-2-[4-chloro-2-[4-[(5-cyano-1,2-dimethylpyrrol-3-yl)-(4-hydroxyphenyl)carbamoyl]-1,5-dimethylpyrrol-2-yl]benzoyl]-3,4-dihydro-1H-isoquinolin-3-yl]propyl]-dimethylazanium
• PubChem CID: 170353843
• Molecular Formula: C76H86ClN12O8+
• Molecular Weight: 1331.05 g/mol
• Exact Mass: 1329.64
• IUPAC Name: [4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-2-[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]methyl]phenyl]methyl-[3-[(3R)-2-[4-chloro-2-[4-[(5-cyano-1,2-dimethylpyrrol-3-yl)-(4-hydroxyphenyl)carbamoyl]-1,5-dimethylpyrrol-2-yl]benzoyl]-3,4-dihydro-1H-isoquinolin-3-yl]propyl]-dimethylazanium
• SMILES: Cc1c(N(C(=O)c2cc(-c3cc(Cl)ccc3C(=O)N3Cc4ccccc4C[C@H]3CCC[N+](C)(C)Cc3ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](N)C(C)C)cc3CN(C)C(=O)OCC3c4ccccc4-c4ccccc43)n(C)c2C)c2ccc(O)cc2)cc(C#N)n1C
• InChI: InChI=1S/C76H85ClN12O8/c1-46(2)70(79)72(92)83-67(25-16-34-81-75(80)95)71(91)82-54-28-26-51(52(36-54)42-84(5)76(96)97-45-66-61-23-14-12-21-59(61)60-22-13-15-24-62(60)66)44-89(8,9)35-17-20-56-37-49-18-10-11-19-50(49)43-87(56)73(93)63-33-27-53(77)38-65(63)69-40-64(47(3)86(69)7)74(94)88(55-29-31-58(90)32-30-55)68-39-57(41-78)85(6)48(68)4/h10-15,18-19,21-24,26-33,36,38-40,46,56,66-67,70H,16-17,20,25,34-35,37,42-45,79H2,1-9H3,(H5-,80,81,82,83,90,91,92,95)/p+1/t56-,67+,70+/m1/s1
• InChIKey: BJNNPFHNUBRATO-HFDNRTMXSA-O
• XLogP: 11.72
• TPSA: 263.38 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 24
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1331.05
LogP ≤ 5	11.72
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-2-[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]methyl]phenyl]methyl-[3-[(3R)-2-[4-chloro-2-[4-[(5-cyano-1,2-dimethylpyrrol-3-yl)-(4-hydroxyphenyl)carbamoyl]-1,5-dimethylpyrrol-2-yl]benzoyl]-3,4-dihydro-1H-isoquinolin-3-yl]propyl]-dimethylazanium?

The IUPAC name of [4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-2-[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]methyl]phenyl]methyl-[3-[(3R)-2-[4-chloro-2-[4-[(5-cyano-1,2-dimethylpyrrol-3-yl)-(4-hydroxyphenyl)carbamoyl]-1,5-dimethylpyrrol-2-yl]benzoyl]-3,4-dihydro-1H-isoquinolin-3-yl]propyl]-dimethylazanium (CID 170353843) is [4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-2-[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]methyl]phenyl]methyl-[3-[(3R)-2-[4-chloro-2-[4-[(5-cyano-1,2-dimethylpyrrol-3-yl)-(4-hydroxyphenyl)carbamoyl]-1,5-dimethylpyrrol-2-yl]benzoyl]-3,4-dihydro-1H-isoquinolin-3-yl]propyl]-dimethylazanium.

What is the SMILES notation for [4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-2-[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]methyl]phenyl]methyl-[3-[(3R)-2-[4-chloro-2-[4-[(5-cyano-1,2-dimethylpyrrol-3-yl)-(4-hydroxyphenyl)carbamoyl]-1,5-dimethylpyrrol-2-yl]benzoyl]-3,4-dihydro-1H-isoquinolin-3-yl]propyl]-dimethylazanium?

The canonical SMILES for [4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-2-[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]methyl]phenyl]methyl-[3-[(3R)-2-[4-chloro-2-[4-[(5-cyano-1,2-dimethylpyrrol-3-yl)-(4-hydroxyphenyl)carbamoyl]-1,5-dimethylpyrrol-2-yl]benzoyl]-3,4-dihydro-1H-isoquinolin-3-yl]propyl]-dimethylazanium is Cc1c(N(C(=O)c2cc(-c3cc(Cl)ccc3C(=O)N3Cc4ccccc4C[C@H]3CCC[N+](C)(C)Cc3ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](N)C(C)C)cc3CN(C)C(=O)OCC3c4ccccc4-c4ccccc43)n(C)c2C)c2ccc(O)cc2)cc(C#N)n1C.

What is the InChIKey of [4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-2-[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]methyl]phenyl]methyl-[3-[(3R)-2-[4-chloro-2-[4-[(5-cyano-1,2-dimethylpyrrol-3-yl)-(4-hydroxyphenyl)carbamoyl]-1,5-dimethylpyrrol-2-yl]benzoyl]-3,4-dihydro-1H-isoquinolin-3-yl]propyl]-dimethylazanium?

The InChIKey is BJNNPFHNUBRATO-HFDNRTMXSA-O. The full InChI is InChI=1S/C76H85ClN12O8/c1-46(2)70(79)72(92)83-67(25-16-34-81-75(80)95)71(91)82-54-28-26-51(52(36-54)42-84(5)76(96)97-45-66-61-23-14-12-21-59(61)60-22-13-15-24-62(60)66)44-89(8,9)35-17-20-56-37-49-18-10-11-19-50(49)43-87(56)73(93)63-33-27-53(77)38-65(63)69-40-64(47(3)86(69)7)74(94)88(55-29-31-58(90)32-30-55)68-39-57(41-78)85(6)48(68)4/h10-15,18-19,21-24,26-33,36,38-40,46,56,66-67,70H,16-17,20,25,34-35,37,42-45,79H2,1-9H3,(H5-,80,81,82,83,90,91,92,95)/p+1/t56-,67+,70+/m1/s1.

What are the key properties of [4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-2-[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]methyl]phenyl]methyl-[3-[(3R)-2-[4-chloro-2-[4-[(5-cyano-1,2-dimethylpyrrol-3-yl)-(4-hydroxyphenyl)carbamoyl]-1,5-dimethylpyrrol-2-yl]benzoyl]-3,4-dihydro-1H-isoquinolin-3-yl]propyl]-dimethylazanium?

[4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-2-[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]methyl]phenyl]methyl-[3-[(3R)-2-[4-chloro-2-[4-[(5-cyano-1,2-dimethylpyrrol-3-yl)-(4-hydroxyphenyl)carbamoyl]-1,5-dimethylpyrrol-2-yl]benzoyl]-3,4-dihydro-1H-isoquinolin-3-yl]propyl]-dimethylazanium has a molecular weight of 1331.05 g/mol, XLogP of 11.72, 24 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-2-[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]methyl]phenyl]methyl-[3-[(3R)-2-[4-chloro-2-[4-[(5-cyano-1,2-dimethylpyrrol-3-yl)-(4-hydroxyphenyl)carbamoyl]-1,5-dimethylpyrrol-2-yl]benzoyl]-3,4-dihydro-1H-isoquinolin-3-yl]propyl]-dimethylazanium is sourced from PubChem (CID 170353843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).