N-[1-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]benzamide

C52H62N16O6 — CID 90681471

About N-[1-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]benzamide

N-[1-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]benzamide (PubChem CID 90681471) has the molecular formula C52H62N16O6 and a molecular weight of 1007.17 g/mol. Its IUPAC name is N-[1-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]benzamide.

Molecular Properties

• Compound Name: N-[1-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]benzamide
• PubChem CID: 90681471
• Molecular Formula: C52H62N16O6
• Molecular Weight: 1007.17 g/mol
• Exact Mass: 1006.50
• IUPAC Name: N-[1-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]benzamide
• SMILES: NC(=O)C(CCCN=C(N)N)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)c1cccc(NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(CCCN=C(N)N)NC(=O)C(N)Cc2c[nH]c3ccccc23)c1
• InChI: InChI=1S/C52H62N16O6/c53-37(23-30-26-61-38-15-4-1-12-34(30)38)47(71)66-42(19-9-21-60-52(57)58)48(72)68-43(24-31-27-62-39-16-5-2-13-35(31)39)49(73)64-33-11-7-10-29(22-33)46(70)67-44(25-32-28-63-40-17-6-3-14-36(32)40)50(74)65-41(45(54)69)18-8-20-59-51(55)56/h1-7,10-17,22,26-28,37,41-44,61-63H,8-9,18-21,23-25,53H2,(H2,54,69)(H,64,73)(H,65,74)(H,66,71)(H,67,70)(H,68,72)(H4,55,56,59)(H4,57,58,60)
• InChIKey: JUMUVORSOIXAJA-UHFFFAOYSA-N
• XLogP: 1.27
• TPSA: 390.78 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 9
• Rotatable Bonds: 25
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1007.17
LogP ≤ 5	1.27
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	9

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 N-[1-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]benzamide?

The IUPAC name of N-[1-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]benzamide (CID 90681471) is N-[1-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]benzamide.

What is the SMILES notation for N-[1-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]benzamide?

The canonical SMILES for N-[1-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]benzamide is NC(=O)C(CCCN=C(N)N)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)c1cccc(NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(CCCN=C(N)N)NC(=O)C(N)Cc2c[nH]c3ccccc23)c1.

What is the InChIKey of N-[1-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]benzamide?

The InChIKey is JUMUVORSOIXAJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H62N16O6/c53-37(23-30-26-61-38-15-4-1-12-34(30)38)47(71)66-42(19-9-21-60-52(57)58)48(72)68-43(24-31-27-62-39-16-5-2-13-35(31)39)49(73)64-33-11-7-10-29(22-33)46(70)67-44(25-32-28-63-40-17-6-3-14-36(32)40)50(74)65-41(45(54)69)18-8-20-59-51(55)56/h1-7,10-17,22,26-28,37,41-44,61-63H,8-9,18-21,23-25,53H2,(H2,54,69)(H,64,73)(H,65,74)(H,66,71)(H,67,70)(H,68,72)(H4,55,56,59)(H4,57,58,60).

What are the key properties of N-[1-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]benzamide?

N-[1-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]benzamide has a molecular weight of 1007.17 g/mol, XLogP of 1.27, 25 rotatable bonds, 14 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]benzamide is sourced from PubChem (CID 90681471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).