[2-[4-[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-[4-[(2,6-dioxo-1,3-diazinane-4-carbonyl)amino]phenyl]propanoyl]amino]-3-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-6-(propan-2-ylamino)hexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]anilino]-2-oxoethyl]-trimethylazanium

C86H112ClN18O16+ — CID 71478648

About [2-[4-[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-[4-[(2,6-dioxo-1,3-diazinane-4-carbonyl)amino]phenyl]propanoyl]amino]-3-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-6-(propan-2-ylamino)hexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]anilino]-2-oxoethyl]-trimethylazanium

[2-[4-[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-[4-[(2,6-dioxo-1,3-diazinane-4-carbonyl)amino]phenyl]propanoyl]amino]-3-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-6-(propan-2-ylamino)hexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]anilino]-2-oxoethyl]-trimethylazanium (PubChem CID 71478648) has the molecular formula C86H112ClN18O16+ and a molecular weight of 1689.40 g/mol. Its IUPAC name is [2-[4-[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-[4-[(2,6-dioxo-1,3-diazinane-4-carbonyl)amino]phenyl]propanoyl]amino]-3-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-6-(propan-2-ylamino)hexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]anilino]-2-oxoethyl]-trimethylazanium.

Molecular Properties

• Compound Name: [2-[4-[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-[4-[(2,6-dioxo-1,3-diazinane-4-carbonyl)amino]phenyl]propanoyl]amino]-3-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-6-(propan-2-ylamino)hexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]anilino]-2-oxoethyl]-trimethylazanium
• PubChem CID: 71478648
• Molecular Formula: C86H112ClN18O16+
• Molecular Weight: 1689.40 g/mol
• Exact Mass: 1687.82
• IUPAC Name: [2-[4-[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-[4-[(2,6-dioxo-1,3-diazinane-4-carbonyl)amino]phenyl]propanoyl]amino]-3-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-6-(propan-2-ylamino)hexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]anilino]-2-oxoethyl]-trimethylazanium
• SMILES: CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@H](Cc1cccnc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(NC(=O)C2CC(=O)NC(=O)N2)cc1)C(=O)N[C@H](Cc1ccc(NC(=O)C[N+](C)(C)C)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O
• InChI: InChI=1S/C86H111ClN18O16/c1-49(2)38-64(77(112)95-63(19-12-13-36-90-50(3)4)85(120)104-37-15-20-72(104)84(119)91-51(5)75(88)110)96-79(114)67(41-54-24-31-61(32-25-54)93-74(109)47-105(7,8)9)98-81(116)68(42-55-26-33-62(34-27-55)94-76(111)70-45-73(108)103-86(121)102-70)100-83(118)71(48-106)101-82(117)69(44-57-16-14-35-89-46-57)99-80(115)66(40-53-22-29-60(87)30-23-53)97-78(113)65(92-52(6)107)43-56-21-28-58-17-10-11-18-59(58)39-56/h10-11,14,16-18,21-35,39,46,49-51,63-72,90,106H,12-13,15,19-20,36-38,40-45,47-48H2,1-9H3,(H14-,88,91,92,93,94,95,96,97,98,99,100,101,102,103,107,108,109,110,111,112,113,114,115,116,117,118,119,121)/p+1/t51-,63+,64+,65-,66-,67-,68+,69-,70?,71+,72+/m1/s1
• InChIKey: JXPHHFFEAYBEGB-KSKGOZBOSA-O
• XLogP: 1.67
• TPSA: 486.85 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 18
• Rotatable Bonds: 43
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1689.40
LogP ≤ 5	1.67
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	18

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 [2-[4-[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-[4-[(2,6-dioxo-1,3-diazinane-4-carbonyl)amino]phenyl]propanoyl]amino]-3-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-6-(propan-2-ylamino)hexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]anilino]-2-oxoethyl]-trimethylazanium?

The IUPAC name of [2-[4-[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-[4-[(2,6-dioxo-1,3-diazinane-4-carbonyl)amino]phenyl]propanoyl]amino]-3-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-6-(propan-2-ylamino)hexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]anilino]-2-oxoethyl]-trimethylazanium (CID 71478648) is [2-[4-[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-[4-[(2,6-dioxo-1,3-diazinane-4-carbonyl)amino]phenyl]propanoyl]amino]-3-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-6-(propan-2-ylamino)hexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]anilino]-2-oxoethyl]-trimethylazanium.

What is the SMILES notation for [2-[4-[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-[4-[(2,6-dioxo-1,3-diazinane-4-carbonyl)amino]phenyl]propanoyl]amino]-3-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-6-(propan-2-ylamino)hexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]anilino]-2-oxoethyl]-trimethylazanium?

The canonical SMILES for [2-[4-[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-[4-[(2,6-dioxo-1,3-diazinane-4-carbonyl)amino]phenyl]propanoyl]amino]-3-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-6-(propan-2-ylamino)hexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]anilino]-2-oxoethyl]-trimethylazanium is CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@H](Cc1cccnc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(NC(=O)C2CC(=O)NC(=O)N2)cc1)C(=O)N[C@H](Cc1ccc(NC(=O)C[N+](C)(C)C)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O.

What is the InChIKey of [2-[4-[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-[4-[(2,6-dioxo-1,3-diazinane-4-carbonyl)amino]phenyl]propanoyl]amino]-3-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-6-(propan-2-ylamino)hexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]anilino]-2-oxoethyl]-trimethylazanium?

The InChIKey is JXPHHFFEAYBEGB-KSKGOZBOSA-O. The full InChI is InChI=1S/C86H111ClN18O16/c1-49(2)38-64(77(112)95-63(19-12-13-36-90-50(3)4)85(120)104-37-15-20-72(104)84(119)91-51(5)75(88)110)96-79(114)67(41-54-24-31-61(32-25-54)93-74(109)47-105(7,8)9)98-81(116)68(42-55-26-33-62(34-27-55)94-76(111)70-45-73(108)103-86(121)102-70)100-83(118)71(48-106)101-82(117)69(44-57-16-14-35-89-46-57)99-80(115)66(40-53-22-29-60(87)30-23-53)97-78(113)65(92-52(6)107)43-56-21-28-58-17-10-11-18-59(58)39-56/h10-11,14,16-18,21-35,39,46,49-51,63-72,90,106H,12-13,15,19-20,36-38,40-45,47-48H2,1-9H3,(H14-,88,91,92,93,94,95,96,97,98,99,100,101,102,103,107,108,109,110,111,112,113,114,115,116,117,118,119,121)/p+1/t51-,63+,64+,65-,66-,67-,68+,69-,70?,71+,72+/m1/s1.

What are the key properties of [2-[4-[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-[4-[(2,6-dioxo-1,3-diazinane-4-carbonyl)amino]phenyl]propanoyl]amino]-3-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-6-(propan-2-ylamino)hexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]anilino]-2-oxoethyl]-trimethylazanium?

[2-[4-[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-[4-[(2,6-dioxo-1,3-diazinane-4-carbonyl)amino]phenyl]propanoyl]amino]-3-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-6-(propan-2-ylamino)hexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]anilino]-2-oxoethyl]-trimethylazanium has a molecular weight of 1689.40 g/mol, XLogP of 1.67, 43 rotatable bonds, 16 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4-[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-[4-[(2,6-dioxo-1,3-diazinane-4-carbonyl)amino]phenyl]propanoyl]amino]-3-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-6-(propan-2-ylamino)hexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]anilino]-2-oxoethyl]-trimethylazanium is sourced from PubChem (CID 71478648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).