[9-[2-[4-[4-[[2-[[(2S)-1-[[1-[(2S)-4-[benzenesulfonyl(2-methylpropyl)amino]-3-hydroxybutan-2-yl]triazol-4-yl]methylamino]-3-(4-benzoylphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoyl]piperazine-1-carbonyl]phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium;N,N-dimethyl-5-methylsulfonylnaphthalen-1-amine

C84H99N12O12S2+ — CID 139251958

About [9-[2-[4-[4-[[2-[[(2S)-1-[[1-[(2S)-4-[benzenesulfonyl(2-methylpropyl)amino]-3-hydroxybutan-2-yl]triazol-4-yl]methylamino]-3-(4-benzoylphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoyl]piperazine-1-carbonyl]phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium;N,N-dimethyl-5-methylsulfonylnaphthalen-1-amine

[9-[2-[4-[4-[[2-[[(2S)-1-[[1-[(2S)-4-[benzenesulfonyl(2-methylpropyl)amino]-3-hydroxybutan-2-yl]triazol-4-yl]methylamino]-3-(4-benzoylphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoyl]piperazine-1-carbonyl]phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium;N,N-dimethyl-5-methylsulfonylnaphthalen-1-amine (PubChem CID 139251958) has the molecular formula C84H99N12O12S2+ and a molecular weight of 1532.92 g/mol. Its IUPAC name is [9-[2-[4-[4-[[2-[[(2S)-1-[[1-[(2S)-4-[benzenesulfonyl(2-methylpropyl)amino]-3-hydroxybutan-2-yl]triazol-4-yl]methylamino]-3-(4-benzoylphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoyl]piperazine-1-carbonyl]phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium;N,N-dimethyl-5-methylsulfonylnaphthalen-1-amine.

Molecular Properties

• Compound Name: [9-[2-[4-[4-[[2-[[(2S)-1-[[1-[(2S)-4-[benzenesulfonyl(2-methylpropyl)amino]-3-hydroxybutan-2-yl]triazol-4-yl]methylamino]-3-(4-benzoylphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoyl]piperazine-1-carbonyl]phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium;N,N-dimethyl-5-methylsulfonylnaphthalen-1-amine
• PubChem CID: 139251958
• Molecular Formula: C84H99N12O12S2+
• Molecular Weight: 1532.92 g/mol
• Exact Mass: 1531.69
• IUPAC Name: [9-[2-[4-[4-[[2-[[(2S)-1-[[1-[(2S)-4-[benzenesulfonyl(2-methylpropyl)amino]-3-hydroxybutan-2-yl]triazol-4-yl]methylamino]-3-(4-benzoylphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoyl]piperazine-1-carbonyl]phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium;N,N-dimethyl-5-methylsulfonylnaphthalen-1-amine
• SMILES: CCN(CC)c1ccc2c(-c3ccccc3C(=O)N3CCN(C(=O)CCC(=O)NCC(=O)N[C@@H](Cc4ccc(C(=O)c5ccccc5)cc4)C(=O)NCc4cn([C@@H](C)C(O)CN(CC(C)C)S(=O)(=O)c5ccccc5)nn4)CC3)c3ccc(=[N+](CC)CC)cc-3oc2c1.CN(C)c1cccc2c(S(C)(=O)=O)cccc12
• InChI: InChI=1S/C71H83N11O10S.C13H15NO2S/c1-8-77(9-2)54-30-32-59-63(41-54)92-64-42-55(78(10-3)11-4)31-33-60(64)68(59)57-24-18-19-25-58(57)71(89)80-38-36-79(37-39-80)67(86)35-34-65(84)72-44-66(85)74-61(40-50-26-28-52(29-27-50)69(87)51-20-14-12-15-21-51)70(88)73-43-53-46-82(76-75-53)49(7)62(83)47-81(45-48(5)6)93(90,91)56-22-16-13-17-23-56;1-14(2)12-8-4-7-11-10(12)6-5-9-13(11)17(3,15)16/h12-33,41-42,46,48-49,61-62,83H,8-11,34-40,43-45,47H2,1-7H3,(H2-,72,73,74,84,85,88);4-9H,1-3H3/p+1/t49-,61-,62?;/m0./s1
• InChIKey: NDQYEJNTMGLWCZ-COROOZHVSA-O
• XLogP: 9.49
• TPSA: 290.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 30
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1532.92
LogP ≤ 5	9.49
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [9-[2-[4-[4-[[2-[[(2S)-1-[[1-[(2S)-4-[benzenesulfonyl(2-methylpropyl)amino]-3-hydroxybutan-2-yl]triazol-4-yl]methylamino]-3-(4-benzoylphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoyl]piperazine-1-carbonyl]phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium;N,N-dimethyl-5-methylsulfonylnaphthalen-1-amine?

The IUPAC name of [9-[2-[4-[4-[[2-[[(2S)-1-[[1-[(2S)-4-[benzenesulfonyl(2-methylpropyl)amino]-3-hydroxybutan-2-yl]triazol-4-yl]methylamino]-3-(4-benzoylphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoyl]piperazine-1-carbonyl]phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium;N,N-dimethyl-5-methylsulfonylnaphthalen-1-amine (CID 139251958) is [9-[2-[4-[4-[[2-[[(2S)-1-[[1-[(2S)-4-[benzenesulfonyl(2-methylpropyl)amino]-3-hydroxybutan-2-yl]triazol-4-yl]methylamino]-3-(4-benzoylphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoyl]piperazine-1-carbonyl]phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium;N,N-dimethyl-5-methylsulfonylnaphthalen-1-amine.

What is the SMILES notation for [9-[2-[4-[4-[[2-[[(2S)-1-[[1-[(2S)-4-[benzenesulfonyl(2-methylpropyl)amino]-3-hydroxybutan-2-yl]triazol-4-yl]methylamino]-3-(4-benzoylphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoyl]piperazine-1-carbonyl]phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium;N,N-dimethyl-5-methylsulfonylnaphthalen-1-amine?

The canonical SMILES for [9-[2-[4-[4-[[2-[[(2S)-1-[[1-[(2S)-4-[benzenesulfonyl(2-methylpropyl)amino]-3-hydroxybutan-2-yl]triazol-4-yl]methylamino]-3-(4-benzoylphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoyl]piperazine-1-carbonyl]phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium;N,N-dimethyl-5-methylsulfonylnaphthalen-1-amine is CCN(CC)c1ccc2c(-c3ccccc3C(=O)N3CCN(C(=O)CCC(=O)NCC(=O)N[C@@H](Cc4ccc(C(=O)c5ccccc5)cc4)C(=O)NCc4cn([C@@H](C)C(O)CN(CC(C)C)S(=O)(=O)c5ccccc5)nn4)CC3)c3ccc(=[N+](CC)CC)cc-3oc2c1.CN(C)c1cccc2c(S(C)(=O)=O)cccc12.

What is the InChIKey of [9-[2-[4-[4-[[2-[[(2S)-1-[[1-[(2S)-4-[benzenesulfonyl(2-methylpropyl)amino]-3-hydroxybutan-2-yl]triazol-4-yl]methylamino]-3-(4-benzoylphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoyl]piperazine-1-carbonyl]phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium;N,N-dimethyl-5-methylsulfonylnaphthalen-1-amine?

The InChIKey is NDQYEJNTMGLWCZ-COROOZHVSA-O. The full InChI is InChI=1S/C71H83N11O10S.C13H15NO2S/c1-8-77(9-2)54-30-32-59-63(41-54)92-64-42-55(78(10-3)11-4)31-33-60(64)68(59)57-24-18-19-25-58(57)71(89)80-38-36-79(37-39-80)67(86)35-34-65(84)72-44-66(85)74-61(40-50-26-28-52(29-27-50)69(87)51-20-14-12-15-21-51)70(88)73-43-53-46-82(76-75-53)49(7)62(83)47-81(45-48(5)6)93(90,91)56-22-16-13-17-23-56;1-14(2)12-8-4-7-11-10(12)6-5-9-13(11)17(3,15)16/h12-33,41-42,46,48-49,61-62,83H,8-11,34-40,43-45,47H2,1-7H3,(H2-,72,73,74,84,85,88);4-9H,1-3H3/p+1/t49-,61-,62?;/m0./s1.

What are the key properties of [9-[2-[4-[4-[[2-[[(2S)-1-[[1-[(2S)-4-[benzenesulfonyl(2-methylpropyl)amino]-3-hydroxybutan-2-yl]triazol-4-yl]methylamino]-3-(4-benzoylphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoyl]piperazine-1-carbonyl]phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium;N,N-dimethyl-5-methylsulfonylnaphthalen-1-amine?

[9-[2-[4-[4-[[2-[[(2S)-1-[[1-[(2S)-4-[benzenesulfonyl(2-methylpropyl)amino]-3-hydroxybutan-2-yl]triazol-4-yl]methylamino]-3-(4-benzoylphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoyl]piperazine-1-carbonyl]phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium;N,N-dimethyl-5-methylsulfonylnaphthalen-1-amine has a molecular weight of 1532.92 g/mol, XLogP of 9.49, 30 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [9-[2-[4-[4-[[2-[[(2S)-1-[[1-[(2S)-4-[benzenesulfonyl(2-methylpropyl)amino]-3-hydroxybutan-2-yl]triazol-4-yl]methylamino]-3-(4-benzoylphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoyl]piperazine-1-carbonyl]phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium;N,N-dimethyl-5-methylsulfonylnaphthalen-1-amine is sourced from PubChem (CID 139251958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).