N-[1-[[6-amino-1-[[2-[[5-[formyl(hydroxy)amino]-1-[[6-[3-[formyl(hydroxy)amino]propyl]-3-(hydroxymethyl)-2,5,8-trioxo-1,4,7-triazacyclotridec-9-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-4,5-dihydroxy-11-oxo-10,12-diaza-1-azoniatetracyclo[7.6.1.02,7.012,16]hexadeca-1,3,5,7,9(16)-pentaene-15-carboxamide

C46H67N14O17+ — CID 152771956

About N-[1-[[6-amino-1-[[2-[[5-[formyl(hydroxy)amino]-1-[[6-[3-[formyl(hydroxy)amino]propyl]-3-(hydroxymethyl)-2,5,8-trioxo-1,4,7-triazacyclotridec-9-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-4,5-dihydroxy-11-oxo-10,12-diaza-1-azoniatetracyclo[7.6.1.02,7.012,16]hexadeca-1,3,5,7,9(16)-pentaene-15-carboxamide

N-[1-[[6-amino-1-[[2-[[5-[formyl(hydroxy)amino]-1-[[6-[3-[formyl(hydroxy)amino]propyl]-3-(hydroxymethyl)-2,5,8-trioxo-1,4,7-triazacyclotridec-9-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-4,5-dihydroxy-11-oxo-10,12-diaza-1-azoniatetracyclo[7.6.1.02,7.012,16]hexadeca-1,3,5,7,9(16)-pentaene-15-carboxamide (PubChem CID 152771956) has the molecular formula C46H67N14O17+ and a molecular weight of 1088.12 g/mol. Its IUPAC name is N-[1-[[6-amino-1-[[2-[[5-[formyl(hydroxy)amino]-1-[[6-[3-[formyl(hydroxy)amino]propyl]-3-(hydroxymethyl)-2,5,8-trioxo-1,4,7-triazacyclotridec-9-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-4,5-dihydroxy-11-oxo-10,12-diaza-1-azoniatetracyclo[7.6.1.02,7.012,16]hexadeca-1,3,5,7,9(16)-pentaene-15-carboxamide.

Molecular Properties

• Compound Name: N-[1-[[6-amino-1-[[2-[[5-[formyl(hydroxy)amino]-1-[[6-[3-[formyl(hydroxy)amino]propyl]-3-(hydroxymethyl)-2,5,8-trioxo-1,4,7-triazacyclotridec-9-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-4,5-dihydroxy-11-oxo-10,12-diaza-1-azoniatetracyclo[7.6.1.02,7.012,16]hexadeca-1,3,5,7,9(16)-pentaene-15-carboxamide
• PubChem CID: 152771956
• Molecular Formula: C46H67N14O17+
• Molecular Weight: 1088.12 g/mol
• Exact Mass: 1087.48
• IUPAC Name: N-[1-[[6-amino-1-[[2-[[5-[formyl(hydroxy)amino]-1-[[6-[3-[formyl(hydroxy)amino]propyl]-3-(hydroxymethyl)-2,5,8-trioxo-1,4,7-triazacyclotridec-9-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-4,5-dihydroxy-11-oxo-10,12-diaza-1-azoniatetracyclo[7.6.1.02,7.012,16]hexadeca-1,3,5,7,9(16)-pentaene-15-carboxamide
• SMILES: NCCCCC(NC(=O)C(CO)NC(=O)C1CCn2c(=O)[nH]c3cc4cc(O)c(O)cc4[n+]1c32)C(=O)NCC(=O)NC(CCCN(O)C=O)C(=O)NC1CCCCNC(=O)C(CO)NC(=O)C(CCCN(O)C=O)NC1=O
• InChI: InChI=1S/C46H66N14O17/c47-12-3-1-7-26(51-43(73)32(22-62)55-44(74)33-11-16-59-45-30(56-46(59)75)17-25-18-35(65)36(66)19-34(25)60(33)45)38(68)49-20-37(67)50-27(9-5-14-57(76)23-63)40(70)52-28-8-2-4-13-48-39(69)31(21-61)54-42(72)29(53-41(28)71)10-6-15-58(77)24-64/h17-19,23-24,26-29,31-33,61-62,76-77H,1-16,20-22,47H2,(H10,48,49,50,51,52,53,54,55,56,65,67,68,69,70,71,72,73,74,75)/p+1
• InChIKey: JWKHLEITPXVODM-UHFFFAOYSA-O
• XLogP: -6.18
• TPSA: 462.49 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 19
• Rotatable Bonds: 26
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1088.12
LogP ≤ 5	-6.18
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-[[6-amino-1-[[2-[[5-[formyl(hydroxy)amino]-1-[[6-[3-[formyl(hydroxy)amino]propyl]-3-(hydroxymethyl)-2,5,8-trioxo-1,4,7-triazacyclotridec-9-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-4,5-dihydroxy-11-oxo-10,12-diaza-1-azoniatetracyclo[7.6.1.02,7.012,16]hexadeca-1,3,5,7,9(16)-pentaene-15-carboxamide?

The IUPAC name of N-[1-[[6-amino-1-[[2-[[5-[formyl(hydroxy)amino]-1-[[6-[3-[formyl(hydroxy)amino]propyl]-3-(hydroxymethyl)-2,5,8-trioxo-1,4,7-triazacyclotridec-9-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-4,5-dihydroxy-11-oxo-10,12-diaza-1-azoniatetracyclo[7.6.1.02,7.012,16]hexadeca-1,3,5,7,9(16)-pentaene-15-carboxamide (CID 152771956) is N-[1-[[6-amino-1-[[2-[[5-[formyl(hydroxy)amino]-1-[[6-[3-[formyl(hydroxy)amino]propyl]-3-(hydroxymethyl)-2,5,8-trioxo-1,4,7-triazacyclotridec-9-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-4,5-dihydroxy-11-oxo-10,12-diaza-1-azoniatetracyclo[7.6.1.02,7.012,16]hexadeca-1,3,5,7,9(16)-pentaene-15-carboxamide.

What is the SMILES notation for N-[1-[[6-amino-1-[[2-[[5-[formyl(hydroxy)amino]-1-[[6-[3-[formyl(hydroxy)amino]propyl]-3-(hydroxymethyl)-2,5,8-trioxo-1,4,7-triazacyclotridec-9-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-4,5-dihydroxy-11-oxo-10,12-diaza-1-azoniatetracyclo[7.6.1.02,7.012,16]hexadeca-1,3,5,7,9(16)-pentaene-15-carboxamide?

The canonical SMILES for N-[1-[[6-amino-1-[[2-[[5-[formyl(hydroxy)amino]-1-[[6-[3-[formyl(hydroxy)amino]propyl]-3-(hydroxymethyl)-2,5,8-trioxo-1,4,7-triazacyclotridec-9-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-4,5-dihydroxy-11-oxo-10,12-diaza-1-azoniatetracyclo[7.6.1.02,7.012,16]hexadeca-1,3,5,7,9(16)-pentaene-15-carboxamide is NCCCCC(NC(=O)C(CO)NC(=O)C1CCn2c(=O)[nH]c3cc4cc(O)c(O)cc4[n+]1c32)C(=O)NCC(=O)NC(CCCN(O)C=O)C(=O)NC1CCCCNC(=O)C(CO)NC(=O)C(CCCN(O)C=O)NC1=O.

What is the InChIKey of N-[1-[[6-amino-1-[[2-[[5-[formyl(hydroxy)amino]-1-[[6-[3-[formyl(hydroxy)amino]propyl]-3-(hydroxymethyl)-2,5,8-trioxo-1,4,7-triazacyclotridec-9-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-4,5-dihydroxy-11-oxo-10,12-diaza-1-azoniatetracyclo[7.6.1.02,7.012,16]hexadeca-1,3,5,7,9(16)-pentaene-15-carboxamide?

The InChIKey is JWKHLEITPXVODM-UHFFFAOYSA-O. The full InChI is InChI=1S/C46H66N14O17/c47-12-3-1-7-26(51-43(73)32(22-62)55-44(74)33-11-16-59-45-30(56-46(59)75)17-25-18-35(65)36(66)19-34(25)60(33)45)38(68)49-20-37(67)50-27(9-5-14-57(76)23-63)40(70)52-28-8-2-4-13-48-39(69)31(21-61)54-42(72)29(53-41(28)71)10-6-15-58(77)24-64/h17-19,23-24,26-29,31-33,61-62,76-77H,1-16,20-22,47H2,(H10,48,49,50,51,52,53,54,55,56,65,67,68,69,70,71,72,73,74,75)/p+1.

What are the key properties of N-[1-[[6-amino-1-[[2-[[5-[formyl(hydroxy)amino]-1-[[6-[3-[formyl(hydroxy)amino]propyl]-3-(hydroxymethyl)-2,5,8-trioxo-1,4,7-triazacyclotridec-9-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-4,5-dihydroxy-11-oxo-10,12-diaza-1-azoniatetracyclo[7.6.1.02,7.012,16]hexadeca-1,3,5,7,9(16)-pentaene-15-carboxamide?

N-[1-[[6-amino-1-[[2-[[5-[formyl(hydroxy)amino]-1-[[6-[3-[formyl(hydroxy)amino]propyl]-3-(hydroxymethyl)-2,5,8-trioxo-1,4,7-triazacyclotridec-9-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-4,5-dihydroxy-11-oxo-10,12-diaza-1-azoniatetracyclo[7.6.1.02,7.012,16]hexadeca-1,3,5,7,9(16)-pentaene-15-carboxamide has a molecular weight of 1088.12 g/mol, XLogP of -6.18, 26 rotatable bonds, 16 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[[6-amino-1-[[2-[[5-[formyl(hydroxy)amino]-1-[[6-[3-[formyl(hydroxy)amino]propyl]-3-(hydroxymethyl)-2,5,8-trioxo-1,4,7-triazacyclotridec-9-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-4,5-dihydroxy-11-oxo-10,12-diaza-1-azoniatetracyclo[7.6.1.02,7.012,16]hexadeca-1,3,5,7,9(16)-pentaene-15-carboxamide is sourced from PubChem (CID 152771956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).