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

C46H62N14O8 — CID 88878657

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

(2S,8S,11S,18S)-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-8-[3-(diaminomethylideneamino)propyl]-18-(hexanoylamino)-2-(1H-imidazol-5-ylmethyl)-3,6,9,15,19-pentaoxo-5-phenyl-1,4,7,10,14-pentazacyclononadecane-11-carboxamide (PubChem CID 88878657) has the molecular formula C46H62N14O8 and a molecular weight of 939.09 g/mol. Its IUPAC name is (2S,8S,11S,18S)-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-8-[3-(diaminomethylideneamino)propyl]-18-(hexanoylamino)-2-(1H-imidazol-5-ylmethyl)-3,6,9,15,19-pentaoxo-5-phenyl-1,4,7,10,14-pentazacyclononadecane-11-carboxamide.

Molecular Properties

• Compound Name: (2S,8S,11S,18S)-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-8-[3-(diaminomethylideneamino)propyl]-18-(hexanoylamino)-2-(1H-imidazol-5-ylmethyl)-3,6,9,15,19-pentaoxo-5-phenyl-1,4,7,10,14-pentazacyclononadecane-11-carboxamide
• PubChem CID: 88878657
• Molecular Formula: C46H62N14O8
• Molecular Weight: 939.09 g/mol
• Exact Mass: 938.49
• IUPAC Name: (2S,8S,11S,18S)-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-8-[3-(diaminomethylideneamino)propyl]-18-(hexanoylamino)-2-(1H-imidazol-5-ylmethyl)-3,6,9,15,19-pentaoxo-5-phenyl-1,4,7,10,14-pentazacyclononadecane-11-carboxamide
• SMILES: CCCCCC(=O)N[C@H]1CCC(=O)NCC[C@@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(N)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)C(c2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
• InChI: InChI=1S/C46H62N14O8/c1-2-3-5-16-38(62)55-33-17-18-37(61)51-21-19-34(43(66)58-35(40(47)63)22-28-24-53-31-14-9-8-13-30(28)31)56-41(64)32(15-10-20-52-46(48)49)57-45(68)39(27-11-6-4-7-12-27)60-44(67)36(59-42(33)65)23-29-25-50-26-54-29/h4,6-9,11-14,24-26,32-36,39,53H,2-3,5,10,15-23H2,1H3,(H2,47,63)(H,50,54)(H,51,61)(H,55,62)(H,56,64)(H,57,68)(H,58,66)(H,59,65)(H,60,67)(H4,48,49,52)/t32-,33-,34-,35-,36-,39?/m0/s1
• InChIKey: GLTXFEISLZBKFL-CJUCHKNRSA-N
• XLogP: -0.62
• TPSA: 355.66 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	939.09
LogP ≤ 5	-0.62
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 (2S,8S,11S,18S)-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-8-[3-(diaminomethylideneamino)propyl]-18-(hexanoylamino)-2-(1H-imidazol-5-ylmethyl)-3,6,9,15,19-pentaoxo-5-phenyl-1,4,7,10,14-pentazacyclononadecane-11-carboxamide?

The IUPAC name of (2S,8S,11S,18S)-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-8-[3-(diaminomethylideneamino)propyl]-18-(hexanoylamino)-2-(1H-imidazol-5-ylmethyl)-3,6,9,15,19-pentaoxo-5-phenyl-1,4,7,10,14-pentazacyclononadecane-11-carboxamide (CID 88878657) is (2S,8S,11S,18S)-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-8-[3-(diaminomethylideneamino)propyl]-18-(hexanoylamino)-2-(1H-imidazol-5-ylmethyl)-3,6,9,15,19-pentaoxo-5-phenyl-1,4,7,10,14-pentazacyclononadecane-11-carboxamide.

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

The canonical SMILES for (2S,8S,11S,18S)-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-8-[3-(diaminomethylideneamino)propyl]-18-(hexanoylamino)-2-(1H-imidazol-5-ylmethyl)-3,6,9,15,19-pentaoxo-5-phenyl-1,4,7,10,14-pentazacyclononadecane-11-carboxamide is CCCCCC(=O)N[C@H]1CCC(=O)NCC[C@@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(N)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)C(c2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O.

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

The InChIKey is GLTXFEISLZBKFL-CJUCHKNRSA-N. The full InChI is InChI=1S/C46H62N14O8/c1-2-3-5-16-38(62)55-33-17-18-37(61)51-21-19-34(43(66)58-35(40(47)63)22-28-24-53-31-14-9-8-13-30(28)31)56-41(64)32(15-10-20-52-46(48)49)57-45(68)39(27-11-6-4-7-12-27)60-44(67)36(59-42(33)65)23-29-25-50-26-54-29/h4,6-9,11-14,24-26,32-36,39,53H,2-3,5,10,15-23H2,1H3,(H2,47,63)(H,50,54)(H,51,61)(H,55,62)(H,56,64)(H,57,68)(H,58,66)(H,59,65)(H,60,67)(H4,48,49,52)/t32-,33-,34-,35-,36-,39?/m0/s1.

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

(2S,8S,11S,18S)-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-8-[3-(diaminomethylideneamino)propyl]-18-(hexanoylamino)-2-(1H-imidazol-5-ylmethyl)-3,6,9,15,19-pentaoxo-5-phenyl-1,4,7,10,14-pentazacyclononadecane-11-carboxamide has a molecular weight of 939.09 g/mol, XLogP of -0.62, 17 rotatable bonds, 12 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,8S,11S,18S)-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-8-[3-(diaminomethylideneamino)propyl]-18-(hexanoylamino)-2-(1H-imidazol-5-ylmethyl)-3,6,9,15,19-pentaoxo-5-phenyl-1,4,7,10,14-pentazacyclononadecane-11-carboxamide is sourced from PubChem (CID 88878657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).