(2S)-1-[2-[[(2S)-2-[[2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[acetyl(methyl)amino]-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]phenyl]propanoyl]amino]-4-methylpentanoyl]amino]-5-(propan-2-ylamino)pentanoyl]-N-[(2R)-1-amino-1-oxopropan-2-yl]pyrrolidine-2-carboxamide;sulfuric acid

C69H92ClN17O15S — CID 54771710

About (2S)-1-[2-[[(2S)-2-[[2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[acetyl(methyl)amino]-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]phenyl]propanoyl]amino]-4-methylpentanoyl]amino]-5-(propan-2-ylamino)pentanoyl]-N-[(2R)-1-amino-1-oxopropan-2-yl]pyrrolidine-2-carboxamide;sulfuric acid

(2S)-1-[2-[[(2S)-2-[[2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[acetyl(methyl)amino]-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]phenyl]propanoyl]amino]-4-methylpentanoyl]amino]-5-(propan-2-ylamino)pentanoyl]-N-[(2R)-1-amino-1-oxopropan-2-yl]pyrrolidine-2-carboxamide;sulfuric acid (PubChem CID 54771710) has the molecular formula C69H92ClN17O15S and a molecular weight of 1467.12 g/mol. Its IUPAC name is (2S)-1-[2-[[(2S)-2-[[2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[acetyl(methyl)amino]-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]phenyl]propanoyl]amino]-4-methylpentanoyl]amino]-5-(propan-2-ylamino)pentanoyl]-N-[(2R)-1-amino-1-oxopropan-2-yl]pyrrolidine-2-carboxamide;sulfuric acid.

Molecular Properties

• Compound Name: (2S)-1-[2-[[(2S)-2-[[2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[acetyl(methyl)amino]-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]phenyl]propanoyl]amino]-4-methylpentanoyl]amino]-5-(propan-2-ylamino)pentanoyl]-N-[(2R)-1-amino-1-oxopropan-2-yl]pyrrolidine-2-carboxamide;sulfuric acid
• PubChem CID: 54771710
• Molecular Formula: C69H92ClN17O15S
• Molecular Weight: 1467.12 g/mol
• Exact Mass: 1465.64
• IUPAC Name: (2S)-1-[2-[[(2S)-2-[[2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[acetyl(methyl)amino]-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]phenyl]propanoyl]amino]-4-methylpentanoyl]amino]-5-(propan-2-ylamino)pentanoyl]-N-[(2R)-1-amino-1-oxopropan-2-yl]pyrrolidine-2-carboxamide;sulfuric acid
• SMILES: CC(=O)N(C)[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)NC(Cc1ccc(Nc2n[nH]c(N)n2)cc1)C(=O)N[C@@H](CC(C)C)C(=O)NC(CCCNC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O.O=S(=O)(O)O
• InChI: InChI=1S/C69H90ClN17O11.H2O4S/c1-39(2)31-52(60(91)77-51(16-11-29-74-40(3)4)67(98)87-30-12-17-57(87)65(96)75-41(5)59(71)90)78-61(92)53(34-44-21-26-50(27-22-44)76-69-83-68(72)84-85-69)80-64(95)56(38-88)82-63(94)55(35-46-13-10-28-73-37-46)79-62(93)54(33-43-19-24-49(70)25-20-43)81-66(97)58(86(7)42(6)89)36-45-18-23-47-14-8-9-15-48(47)32-45;1-5(2,3)4/h8-10,13-15,18-28,32,37,39-41,51-58,74,88H,11-12,16-17,29-31,33-36,38H2,1-7H3,(H2,71,90)(H,75,96)(H,77,91)(H,78,92)(H,79,93)(H,80,95)(H,81,97)(H,82,94)(H4,72,76,83,84,85);(H2,1,2,3,4)/t41-,51?,52+,53?,54-,55-,56+,57+,58-;/m1./s1
• InChIKey: YBOBXJBSIYTNLW-UHTFUZFUSA-N
• XLogP: 1.50
• TPSA: 486.78 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 19
• Rotatable Bonds: 35
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1467.12
LogP ≤ 5	1.50
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[[(2S)-2-[[2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[acetyl(methyl)amino]-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]phenyl]propanoyl]amino]-4-methylpentanoyl]amino]-5-(propan-2-ylamino)pentanoyl]-N-[(2R)-1-amino-1-oxopropan-2-yl]pyrrolidine-2-carboxamide;sulfuric acid?

The IUPAC name of (2S)-1-[2-[[(2S)-2-[[2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[acetyl(methyl)amino]-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]phenyl]propanoyl]amino]-4-methylpentanoyl]amino]-5-(propan-2-ylamino)pentanoyl]-N-[(2R)-1-amino-1-oxopropan-2-yl]pyrrolidine-2-carboxamide;sulfuric acid (CID 54771710) is (2S)-1-[2-[[(2S)-2-[[2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[acetyl(methyl)amino]-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]phenyl]propanoyl]amino]-4-methylpentanoyl]amino]-5-(propan-2-ylamino)pentanoyl]-N-[(2R)-1-amino-1-oxopropan-2-yl]pyrrolidine-2-carboxamide;sulfuric acid.

What is the SMILES notation for (2S)-1-[2-[[(2S)-2-[[2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[acetyl(methyl)amino]-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]phenyl]propanoyl]amino]-4-methylpentanoyl]amino]-5-(propan-2-ylamino)pentanoyl]-N-[(2R)-1-amino-1-oxopropan-2-yl]pyrrolidine-2-carboxamide;sulfuric acid?

The canonical SMILES for (2S)-1-[2-[[(2S)-2-[[2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[acetyl(methyl)amino]-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]phenyl]propanoyl]amino]-4-methylpentanoyl]amino]-5-(propan-2-ylamino)pentanoyl]-N-[(2R)-1-amino-1-oxopropan-2-yl]pyrrolidine-2-carboxamide;sulfuric acid is CC(=O)N(C)[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)NC(Cc1ccc(Nc2n[nH]c(N)n2)cc1)C(=O)N[C@@H](CC(C)C)C(=O)NC(CCCNC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O.O=S(=O)(O)O.

What is the InChIKey of (2S)-1-[2-[[(2S)-2-[[2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[acetyl(methyl)amino]-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]phenyl]propanoyl]amino]-4-methylpentanoyl]amino]-5-(propan-2-ylamino)pentanoyl]-N-[(2R)-1-amino-1-oxopropan-2-yl]pyrrolidine-2-carboxamide;sulfuric acid?

The InChIKey is YBOBXJBSIYTNLW-UHTFUZFUSA-N. The full InChI is InChI=1S/C69H90ClN17O11.H2O4S/c1-39(2)31-52(60(91)77-51(16-11-29-74-40(3)4)67(98)87-30-12-17-57(87)65(96)75-41(5)59(71)90)78-61(92)53(34-44-21-26-50(27-22-44)76-69-83-68(72)84-85-69)80-64(95)56(38-88)82-63(94)55(35-46-13-10-28-73-37-46)79-62(93)54(33-43-19-24-49(70)25-20-43)81-66(97)58(86(7)42(6)89)36-45-18-23-47-14-8-9-15-48(47)32-45;1-5(2,3)4/h8-10,13-15,18-28,32,37,39-41,51-58,74,88H,11-12,16-17,29-31,33-36,38H2,1-7H3,(H2,71,90)(H,75,96)(H,77,91)(H,78,92)(H,79,93)(H,80,95)(H,81,97)(H,82,94)(H4,72,76,83,84,85);(H2,1,2,3,4)/t41-,51?,52+,53?,54-,55-,56+,57+,58-;/m1./s1.

What are the key properties of (2S)-1-[2-[[(2S)-2-[[2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[acetyl(methyl)amino]-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]phenyl]propanoyl]amino]-4-methylpentanoyl]amino]-5-(propan-2-ylamino)pentanoyl]-N-[(2R)-1-amino-1-oxopropan-2-yl]pyrrolidine-2-carboxamide;sulfuric acid?

(2S)-1-[2-[[(2S)-2-[[2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[acetyl(methyl)amino]-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]phenyl]propanoyl]amino]-4-methylpentanoyl]amino]-5-(propan-2-ylamino)pentanoyl]-N-[(2R)-1-amino-1-oxopropan-2-yl]pyrrolidine-2-carboxamide;sulfuric acid has a molecular weight of 1467.12 g/mol, XLogP of 1.50, 35 rotatable bonds, 15 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[2-[[(2S)-2-[[2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[acetyl(methyl)amino]-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]phenyl]propanoyl]amino]-4-methylpentanoyl]amino]-5-(propan-2-ylamino)pentanoyl]-N-[(2R)-1-amino-1-oxopropan-2-yl]pyrrolidine-2-carboxamide;sulfuric acid is sourced from PubChem (CID 54771710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).