1-[2-[[2-[[2-[[2-[[2-[[2-[[2-[(2-acetamido-3-naphthalen-2-ylpropanoyl)amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]-methylamino]-3-(4-nitrophenyl)propanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-(1-amino-1-oxopropan-2-yl)pyrrolidine-2-carboxamide

C71H93ClN18O15 — CID 135955640

About 1-[2-[[2-[[2-[[2-[[2-[[2-[[2-[(2-acetamido-3-naphthalen-2-ylpropanoyl)amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]-methylamino]-3-(4-nitrophenyl)propanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-(1-amino-1-oxopropan-2-yl)pyrrolidine-2-carboxamide

1-[2-[[2-[[2-[[2-[[2-[[2-[[2-[(2-acetamido-3-naphthalen-2-ylpropanoyl)amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]-methylamino]-3-(4-nitrophenyl)propanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-(1-amino-1-oxopropan-2-yl)pyrrolidine-2-carboxamide (PubChem CID 135955640) has the molecular formula C71H93ClN18O15 and a molecular weight of 1474.09 g/mol. Its IUPAC name is 1-[2-[[2-[[2-[[2-[[2-[[2-[[2-[(2-acetamido-3-naphthalen-2-ylpropanoyl)amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]-methylamino]-3-(4-nitrophenyl)propanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-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-naphthalen-2-ylpropanoyl)amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]-methylamino]-3-(4-nitrophenyl)propanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-(1-amino-1-oxopropan-2-yl)pyrrolidine-2-carboxamide
• PubChem CID: 135955640
• Molecular Formula: C71H93ClN18O15
• Molecular Weight: 1474.09 g/mol
• Exact Mass: 1472.68
• IUPAC Name: 1-[2-[[2-[[2-[[2-[[2-[[2-[[2-[(2-acetamido-3-naphthalen-2-ylpropanoyl)amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]-methylamino]-3-(4-nitrophenyl)propanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-(1-amino-1-oxopropan-2-yl)pyrrolidine-2-carboxamide
• SMILES: CC(=O)NC(Cc1ccc2ccccc2c1)C(=O)NC(Cc1ccc(Cl)cc1)C(=O)NC(Cc1cccnc1)C(=O)NC(CO)C(=O)N(C)C(Cc1ccc([N+](=O)[O-])cc1)C(=O)NC(CCCNC(N)=O)C(=O)NC(CC(C)C)C(=O)NC(CCCN=C(N)N)C(=O)N1CCCC1C(=O)NC(C)C(N)=O
• InChI: InChI=1S/C71H93ClN18O15/c1-40(2)32-53(62(95)83-52(16-10-29-78-70(74)75)69(102)89-31-11-17-58(89)66(99)80-41(3)60(73)93)84-61(94)51(15-9-30-79-71(76)103)82-67(100)59(37-44-21-26-50(27-22-44)90(104)105)88(5)68(101)57(39-91)87-65(98)56(36-46-12-8-28-77-38-46)86-64(97)55(34-43-19-24-49(72)25-20-43)85-63(96)54(81-42(4)92)35-45-18-23-47-13-6-7-14-48(47)33-45/h6-8,12-14,18-28,33,38,40-41,51-59,91H,9-11,15-17,29-32,34-37,39H2,1-5H3,(H2,73,93)(H,80,99)(H,81,92)(H,82,100)(H,83,95)(H,84,94)(H,85,96)(H,86,97)(H,87,98)(H4,74,75,78)(H3,76,79,103)
• InChIKey: GKVABMMBCLNJRP-UHFFFAOYSA-N
• XLogP: -0.17
• TPSA: 512.29 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 17
• Rotatable Bonds: 39
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1474.09
LogP ≤ 5	-0.17
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	17

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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[2-[[2-[[2-[[2-[[2-[[2-[(2-acetamido-3-naphthalen-2-ylpropanoyl)amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]-methylamino]-3-(4-nitrophenyl)propanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-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-naphthalen-2-ylpropanoyl)amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]-methylamino]-3-(4-nitrophenyl)propanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-(1-amino-1-oxopropan-2-yl)pyrrolidine-2-carboxamide (CID 135955640) is 1-[2-[[2-[[2-[[2-[[2-[[2-[[2-[(2-acetamido-3-naphthalen-2-ylpropanoyl)amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]-methylamino]-3-(4-nitrophenyl)propanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-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-naphthalen-2-ylpropanoyl)amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]-methylamino]-3-(4-nitrophenyl)propanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-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-naphthalen-2-ylpropanoyl)amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]-methylamino]-3-(4-nitrophenyl)propanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-(1-amino-1-oxopropan-2-yl)pyrrolidine-2-carboxamide is CC(=O)NC(Cc1ccc2ccccc2c1)C(=O)NC(Cc1ccc(Cl)cc1)C(=O)NC(Cc1cccnc1)C(=O)NC(CO)C(=O)N(C)C(Cc1ccc([N+](=O)[O-])cc1)C(=O)NC(CCCNC(N)=O)C(=O)NC(CC(C)C)C(=O)NC(CCCN=C(N)N)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-naphthalen-2-ylpropanoyl)amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]-methylamino]-3-(4-nitrophenyl)propanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-(1-amino-1-oxopropan-2-yl)pyrrolidine-2-carboxamide?

The InChIKey is GKVABMMBCLNJRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H93ClN18O15/c1-40(2)32-53(62(95)83-52(16-10-29-78-70(74)75)69(102)89-31-11-17-58(89)66(99)80-41(3)60(73)93)84-61(94)51(15-9-30-79-71(76)103)82-67(100)59(37-44-21-26-50(27-22-44)90(104)105)88(5)68(101)57(39-91)87-65(98)56(36-46-12-8-28-77-38-46)86-64(97)55(34-43-19-24-49(72)25-20-43)85-63(96)54(81-42(4)92)35-45-18-23-47-13-6-7-14-48(47)33-45/h6-8,12-14,18-28,33,38,40-41,51-59,91H,9-11,15-17,29-32,34-37,39H2,1-5H3,(H2,73,93)(H,80,99)(H,81,92)(H,82,100)(H,83,95)(H,84,94)(H,85,96)(H,86,97)(H,87,98)(H4,74,75,78)(H3,76,79,103).

What are the key properties of 1-[2-[[2-[[2-[[2-[[2-[[2-[[2-[(2-acetamido-3-naphthalen-2-ylpropanoyl)amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]-methylamino]-3-(4-nitrophenyl)propanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-(1-amino-1-oxopropan-2-yl)pyrrolidine-2-carboxamide?

1-[2-[[2-[[2-[[2-[[2-[[2-[[2-[(2-acetamido-3-naphthalen-2-ylpropanoyl)amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]-methylamino]-3-(4-nitrophenyl)propanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-(1-amino-1-oxopropan-2-yl)pyrrolidine-2-carboxamide has a molecular weight of 1474.09 g/mol, XLogP of -0.17, 39 rotatable bonds, 14 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[2-[[2-[[2-[[2-[[2-[[2-[(2-acetamido-3-naphthalen-2-ylpropanoyl)amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]-methylamino]-3-(4-nitrophenyl)propanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-(1-amino-1-oxopropan-2-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 135955640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).