7-amino-N-[1-[[1-[[1-[[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(4-chlorophenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]heptanamide

C43H57ClN10O6 — CID 59772207

About 7-amino-N-[1-[[1-[[1-[[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(4-chlorophenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]heptanamide

7-amino-N-[1-[[1-[[1-[[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(4-chlorophenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]heptanamide (PubChem CID 59772207) has the molecular formula C43H57ClN10O6 and a molecular weight of 845.45 g/mol. Its IUPAC name is 7-amino-N-[1-[[1-[[1-[[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(4-chlorophenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]heptanamide.

Molecular Properties

• Compound Name: 7-amino-N-[1-[[1-[[1-[[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(4-chlorophenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]heptanamide
• PubChem CID: 59772207
• Molecular Formula: C43H57ClN10O6
• Molecular Weight: 845.45 g/mol
• Exact Mass: 844.42
• IUPAC Name: 7-amino-N-[1-[[1-[[1-[[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(4-chlorophenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]heptanamide
• SMILES: NCCCCCCC(=O)NC(COCc1ccccc1)C(=O)NC(Cc1ccc(Cl)cc1)C(=O)NC(CCCN=C(N)N)C(=O)NC(Cc1c[nH]c2ccccc12)C(N)=O
• InChI: InChI=1S/C43H57ClN10O6/c44-31-19-17-28(18-20-31)23-36(54-42(59)37(27-60-26-29-11-4-3-5-12-29)51-38(55)16-6-1-2-9-21-45)41(58)52-34(15-10-22-49-43(47)48)40(57)53-35(39(46)56)24-30-25-50-33-14-8-7-13-32(30)33/h3-5,7-8,11-14,17-20,25,34-37,50H,1-2,6,9-10,15-16,21-24,26-27,45H2,(H2,46,56)(H,51,55)(H,52,58)(H,53,57)(H,54,59)(H4,47,48,49)
• InChIKey: NYAIHOWWMLTQBI-UHFFFAOYSA-N
• XLogP: 2.21
• TPSA: 274.93 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 8
• Rotatable Bonds: 26
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	845.45
LogP ≤ 5	2.21
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	8

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 7-amino-N-[1-[[1-[[1-[[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(4-chlorophenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]heptanamide?

The IUPAC name of 7-amino-N-[1-[[1-[[1-[[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(4-chlorophenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]heptanamide (CID 59772207) is 7-amino-N-[1-[[1-[[1-[[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(4-chlorophenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]heptanamide.

What is the SMILES notation for 7-amino-N-[1-[[1-[[1-[[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(4-chlorophenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]heptanamide?

The canonical SMILES for 7-amino-N-[1-[[1-[[1-[[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(4-chlorophenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]heptanamide is NCCCCCCC(=O)NC(COCc1ccccc1)C(=O)NC(Cc1ccc(Cl)cc1)C(=O)NC(CCCN=C(N)N)C(=O)NC(Cc1c[nH]c2ccccc12)C(N)=O.

What is the InChIKey of 7-amino-N-[1-[[1-[[1-[[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(4-chlorophenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]heptanamide?

The InChIKey is NYAIHOWWMLTQBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H57ClN10O6/c44-31-19-17-28(18-20-31)23-36(54-42(59)37(27-60-26-29-11-4-3-5-12-29)51-38(55)16-6-1-2-9-21-45)41(58)52-34(15-10-22-49-43(47)48)40(57)53-35(39(46)56)24-30-25-50-33-14-8-7-13-32(30)33/h3-5,7-8,11-14,17-20,25,34-37,50H,1-2,6,9-10,15-16,21-24,26-27,45H2,(H2,46,56)(H,51,55)(H,52,58)(H,53,57)(H,54,59)(H4,47,48,49).

What are the key properties of 7-amino-N-[1-[[1-[[1-[[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(4-chlorophenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]heptanamide?

7-amino-N-[1-[[1-[[1-[[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(4-chlorophenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]heptanamide has a molecular weight of 845.45 g/mol, XLogP of 2.21, 26 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-amino-N-[1-[[1-[[1-[[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(4-chlorophenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]heptanamide is sourced from PubChem (CID 59772207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).