1-[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-acetamido-3-(4-chlorophenyl)propanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]-N-(1-amino-1-oxopropan-2-yl)pyrrolidine-2-carboxamide

C72H89Cl2N15O13 — CID 156963794

About 1-[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-acetamido-3-(4-chlorophenyl)propanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]-N-(1-amino-1-oxopropan-2-yl)pyrrolidine-2-carboxamide

1-[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-acetamido-3-(4-chlorophenyl)propanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]-N-(1-amino-1-oxopropan-2-yl)pyrrolidine-2-carboxamide (PubChem CID 156963794) has the molecular formula C72H89Cl2N15O13 and a molecular weight of 1443.50 g/mol. Its IUPAC name is 1-[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-acetamido-3-(4-chlorophenyl)propanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]-N-(1-amino-1-oxopropan-2-yl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-acetamido-3-(4-chlorophenyl)propanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]-N-(1-amino-1-oxopropan-2-yl)pyrrolidine-2-carboxamide
• PubChem CID: 156963794
• Molecular Formula: C72H89Cl2N15O13
• Molecular Weight: 1443.50 g/mol
• Exact Mass: 1441.61
• IUPAC Name: 1-[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-acetamido-3-(4-chlorophenyl)propanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]-N-(1-amino-1-oxopropan-2-yl)pyrrolidine-2-carboxamide
• SMILES: [H]/N=C(/N)NCCCC(NC(=O)C(CC(C)C)NC(=O)C(Cc1ccccc1)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CO)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(Cc1ccc(Cl)cc1)NC(=O)C(Cc1ccc(Cl)cc1)NC(C)=O)C(=O)N1CCCC1C(=O)NC(C)C(N)=O
• InChI: InChI=1S/C72H89Cl2N15O13/c1-40(2)32-54(63(94)82-53(16-10-30-78-72(76)77)71(102)89-31-11-17-61(89)70(101)80-41(3)62(75)93)83-65(96)56(33-43-12-6-5-7-13-43)85-66(97)58(36-46-22-28-50(92)29-23-46)86-69(100)60(39-90)88-68(99)59(37-47-38-79-52-15-9-8-14-51(47)52)87-67(98)57(35-45-20-26-49(74)27-21-45)84-64(95)55(81-42(4)91)34-44-18-24-48(73)25-19-44/h5-9,12-15,18-29,38,40-41,53-61,79,90,92H,10-11,16-17,30-37,39H2,1-4H3,(H2,75,93)(H,80,101)(H,81,91)(H,82,94)(H,83,96)(H,84,95)(H,85,97)(H,86,100)(H,87,98)(H,88,99)(H4,76,77,78)
• InChIKey: NNTOZZRGJOVEQQ-UHFFFAOYSA-N
• XLogP: 1.87
• TPSA: 443.45 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 14
• Rotatable Bonds: 36
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1443.50
LogP ≤ 5	1.87
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-acetamido-3-(4-chlorophenyl)propanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]-N-(1-amino-1-oxopropan-2-yl)pyrrolidine-2-carboxamide?

The IUPAC name of 1-[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-acetamido-3-(4-chlorophenyl)propanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]-N-(1-amino-1-oxopropan-2-yl)pyrrolidine-2-carboxamide (CID 156963794) is 1-[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-acetamido-3-(4-chlorophenyl)propanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]-N-(1-amino-1-oxopropan-2-yl)pyrrolidine-2-carboxamide.

What is the SMILES notation for 1-[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-acetamido-3-(4-chlorophenyl)propanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]-N-(1-amino-1-oxopropan-2-yl)pyrrolidine-2-carboxamide?

The canonical SMILES for 1-[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-acetamido-3-(4-chlorophenyl)propanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]-N-(1-amino-1-oxopropan-2-yl)pyrrolidine-2-carboxamide is [H]/N=C(/N)NCCCC(NC(=O)C(CC(C)C)NC(=O)C(Cc1ccccc1)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CO)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(Cc1ccc(Cl)cc1)NC(=O)C(Cc1ccc(Cl)cc1)NC(C)=O)C(=O)N1CCCC1C(=O)NC(C)C(N)=O.

What is the InChIKey of 1-[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-acetamido-3-(4-chlorophenyl)propanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]-N-(1-amino-1-oxopropan-2-yl)pyrrolidine-2-carboxamide?

The InChIKey is NNTOZZRGJOVEQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H89Cl2N15O13/c1-40(2)32-54(63(94)82-53(16-10-30-78-72(76)77)71(102)89-31-11-17-61(89)70(101)80-41(3)62(75)93)83-65(96)56(33-43-12-6-5-7-13-43)85-66(97)58(36-46-22-28-50(92)29-23-46)86-69(100)60(39-90)88-68(99)59(37-47-38-79-52-15-9-8-14-51(47)52)87-67(98)57(35-45-20-26-49(74)27-21-45)84-64(95)55(81-42(4)91)34-44-18-24-48(73)25-19-44/h5-9,12-15,18-29,38,40-41,53-61,79,90,92H,10-11,16-17,30-37,39H2,1-4H3,(H2,75,93)(H,80,101)(H,81,91)(H,82,94)(H,83,96)(H,84,95)(H,85,97)(H,86,100)(H,87,98)(H,88,99)(H4,76,77,78).

What are the key properties of 1-[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-acetamido-3-(4-chlorophenyl)propanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]-N-(1-amino-1-oxopropan-2-yl)pyrrolidine-2-carboxamide?

1-[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-acetamido-3-(4-chlorophenyl)propanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]-N-(1-amino-1-oxopropan-2-yl)pyrrolidine-2-carboxamide has a molecular weight of 1443.50 g/mol, XLogP of 1.87, 36 rotatable bonds, 16 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-acetamido-3-(4-chlorophenyl)propanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]-N-(1-amino-1-oxopropan-2-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 156963794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).