N-[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-2-(1H-imidazol-5-ylmethyl)-3,6,9,15,19-pentaoxo-18-[(2-phenylacetyl)amino]-1,4,7,10,14-pentazacyclononadecane-11-carboxamide

C49H60N14O8 — CID 123299012

About N-[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-2-(1H-imidazol-5-ylmethyl)-3,6,9,15,19-pentaoxo-18-[(2-phenylacetyl)amino]-1,4,7,10,14-pentazacyclononadecane-11-carboxamide

N-[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-2-(1H-imidazol-5-ylmethyl)-3,6,9,15,19-pentaoxo-18-[(2-phenylacetyl)amino]-1,4,7,10,14-pentazacyclononadecane-11-carboxamide (PubChem CID 123299012) has the molecular formula C49H60N14O8 and a molecular weight of 973.11 g/mol. Its IUPAC name is N-[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-2-(1H-imidazol-5-ylmethyl)-3,6,9,15,19-pentaoxo-18-[(2-phenylacetyl)amino]-1,4,7,10,14-pentazacyclononadecane-11-carboxamide.

Molecular Properties

• Compound Name: N-[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-2-(1H-imidazol-5-ylmethyl)-3,6,9,15,19-pentaoxo-18-[(2-phenylacetyl)amino]-1,4,7,10,14-pentazacyclononadecane-11-carboxamide
• PubChem CID: 123299012
• Molecular Formula: C49H60N14O8
• Molecular Weight: 973.11 g/mol
• Exact Mass: 972.47
• IUPAC Name: N-[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-2-(1H-imidazol-5-ylmethyl)-3,6,9,15,19-pentaoxo-18-[(2-phenylacetyl)amino]-1,4,7,10,14-pentazacyclononadecane-11-carboxamide
• SMILES: NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C1CCNC(=O)CCC(NC(=O)Cc2ccccc2)C(=O)NC(Cc2cnc[nH]2)C(=O)NC(Cc2ccccc2)C(=O)NC(CCCN=C(N)N)C(=O)N1
• InChI: InChI=1S/C49H60N14O8/c50-43(66)38(24-31-26-56-34-15-8-7-14-33(31)34)61-46(69)37-19-21-54-41(64)18-17-36(58-42(65)23-30-12-5-2-6-13-30)45(68)63-40(25-32-27-53-28-57-32)48(71)62-39(22-29-10-3-1-4-11-29)47(70)59-35(44(67)60-37)16-9-20-55-49(51)52/h1-8,10-15,26-28,35-40,56H,9,16-25H2,(H2,50,66)(H,53,57)(H,54,64)(H,58,65)(H,59,70)(H,60,67)(H,61,69)(H,62,71)(H,63,68)(H4,51,52,55)
• InChIKey: PYANSLUAUZKUFT-UHFFFAOYSA-N
• XLogP: -1.09
• TPSA: 355.66 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	973.11
LogP ≤ 5	-1.09
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	10

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-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-2-(1H-imidazol-5-ylmethyl)-3,6,9,15,19-pentaoxo-18-[(2-phenylacetyl)amino]-1,4,7,10,14-pentazacyclononadecane-11-carboxamide?

The IUPAC name of N-[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-2-(1H-imidazol-5-ylmethyl)-3,6,9,15,19-pentaoxo-18-[(2-phenylacetyl)amino]-1,4,7,10,14-pentazacyclononadecane-11-carboxamide (CID 123299012) is N-[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-2-(1H-imidazol-5-ylmethyl)-3,6,9,15,19-pentaoxo-18-[(2-phenylacetyl)amino]-1,4,7,10,14-pentazacyclononadecane-11-carboxamide.

What is the SMILES notation for N-[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-2-(1H-imidazol-5-ylmethyl)-3,6,9,15,19-pentaoxo-18-[(2-phenylacetyl)amino]-1,4,7,10,14-pentazacyclononadecane-11-carboxamide?

The canonical SMILES for N-[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-2-(1H-imidazol-5-ylmethyl)-3,6,9,15,19-pentaoxo-18-[(2-phenylacetyl)amino]-1,4,7,10,14-pentazacyclononadecane-11-carboxamide is NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C1CCNC(=O)CCC(NC(=O)Cc2ccccc2)C(=O)NC(Cc2cnc[nH]2)C(=O)NC(Cc2ccccc2)C(=O)NC(CCCN=C(N)N)C(=O)N1.

What is the InChIKey of N-[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-2-(1H-imidazol-5-ylmethyl)-3,6,9,15,19-pentaoxo-18-[(2-phenylacetyl)amino]-1,4,7,10,14-pentazacyclononadecane-11-carboxamide?

The InChIKey is PYANSLUAUZKUFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H60N14O8/c50-43(66)38(24-31-26-56-34-15-8-7-14-33(31)34)61-46(69)37-19-21-54-41(64)18-17-36(58-42(65)23-30-12-5-2-6-13-30)45(68)63-40(25-32-27-53-28-57-32)48(71)62-39(22-29-10-3-1-4-11-29)47(70)59-35(44(67)60-37)16-9-20-55-49(51)52/h1-8,10-15,26-28,35-40,56H,9,16-25H2,(H2,50,66)(H,53,57)(H,54,64)(H,58,65)(H,59,70)(H,60,67)(H,61,69)(H,62,71)(H,63,68)(H4,51,52,55).

What are the key properties of N-[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-2-(1H-imidazol-5-ylmethyl)-3,6,9,15,19-pentaoxo-18-[(2-phenylacetyl)amino]-1,4,7,10,14-pentazacyclononadecane-11-carboxamide?

N-[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-2-(1H-imidazol-5-ylmethyl)-3,6,9,15,19-pentaoxo-18-[(2-phenylacetyl)amino]-1,4,7,10,14-pentazacyclononadecane-11-carboxamide has a molecular weight of 973.11 g/mol, XLogP of -1.09, 16 rotatable bonds, 12 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-2-(1H-imidazol-5-ylmethyl)-3,6,9,15,19-pentaoxo-18-[(2-phenylacetyl)amino]-1,4,7,10,14-pentazacyclononadecane-11-carboxamide is sourced from PubChem (CID 123299012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).