N-[(2S)-1-[[(2S,5R)-6-[[(2S,5R)-5-[[(4S,7R)-7-[[(2S,5S)-6-[[(2R,3S,6R)-6-carbamoyl-9-(diaminomethylideneamino)-2-hydroxy-4-oxononan-3-yl]amino]-5-(hydroxymethyl)-1-(1H-imidazol-5-yl)-3,6-dioxohexan-2-yl]carbamoyl]-1-(diaminomethylideneamino)-9-methyl-5-oxodecan-4-yl]carbamoyl]-8-(diaminomethylideneamino)-3-oxo-1-phenyloctan-2-yl]amino]-5-[(4-hydroxyphenyl)methyl]-3,6-dioxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]hexadecanamide

C85H138N18O15 — CID 58528499

About N-[(2S)-1-[[(2S,5R)-6-[[(2S,5R)-5-[[(4S,7R)-7-[[(2S,5S)-6-[[(2R,3S,6R)-6-carbamoyl-9-(diaminomethylideneamino)-2-hydroxy-4-oxononan-3-yl]amino]-5-(hydroxymethyl)-1-(1H-imidazol-5-yl)-3,6-dioxohexan-2-yl]carbamoyl]-1-(diaminomethylideneamino)-9-methyl-5-oxodecan-4-yl]carbamoyl]-8-(diaminomethylideneamino)-3-oxo-1-phenyloctan-2-yl]amino]-5-[(4-hydroxyphenyl)methyl]-3,6-dioxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]hexadecanamide

N-[(2S)-1-[[(2S,5R)-6-[[(2S,5R)-5-[[(4S,7R)-7-[[(2S,5S)-6-[[(2R,3S,6R)-6-carbamoyl-9-(diaminomethylideneamino)-2-hydroxy-4-oxononan-3-yl]amino]-5-(hydroxymethyl)-1-(1H-imidazol-5-yl)-3,6-dioxohexan-2-yl]carbamoyl]-1-(diaminomethylideneamino)-9-methyl-5-oxodecan-4-yl]carbamoyl]-8-(diaminomethylideneamino)-3-oxo-1-phenyloctan-2-yl]amino]-5-[(4-hydroxyphenyl)methyl]-3,6-dioxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]hexadecanamide (PubChem CID 58528499) has the molecular formula C85H138N18O15 and a molecular weight of 1652.15 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S,5R)-6-[[(2S,5R)-5-[[(4S,7R)-7-[[(2S,5S)-6-[[(2R,3S,6R)-6-carbamoyl-9-(diaminomethylideneamino)-2-hydroxy-4-oxononan-3-yl]amino]-5-(hydroxymethyl)-1-(1H-imidazol-5-yl)-3,6-dioxohexan-2-yl]carbamoyl]-1-(diaminomethylideneamino)-9-methyl-5-oxodecan-4-yl]carbamoyl]-8-(diaminomethylideneamino)-3-oxo-1-phenyloctan-2-yl]amino]-5-[(4-hydroxyphenyl)methyl]-3,6-dioxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]hexadecanamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[(2S,5R)-6-[[(2S,5R)-5-[[(4S,7R)-7-[[(2S,5S)-6-[[(2R,3S,6R)-6-carbamoyl-9-(diaminomethylideneamino)-2-hydroxy-4-oxononan-3-yl]amino]-5-(hydroxymethyl)-1-(1H-imidazol-5-yl)-3,6-dioxohexan-2-yl]carbamoyl]-1-(diaminomethylideneamino)-9-methyl-5-oxodecan-4-yl]carbamoyl]-8-(diaminomethylideneamino)-3-oxo-1-phenyloctan-2-yl]amino]-5-[(4-hydroxyphenyl)methyl]-3,6-dioxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]hexadecanamide
• PubChem CID: 58528499
• Molecular Formula: C85H138N18O15
• Molecular Weight: 1652.15 g/mol
• Exact Mass: 1651.06
• IUPAC Name: N-[(2S)-1-[[(2S,5R)-6-[[(2S,5R)-5-[[(4S,7R)-7-[[(2S,5S)-6-[[(2R,3S,6R)-6-carbamoyl-9-(diaminomethylideneamino)-2-hydroxy-4-oxononan-3-yl]amino]-5-(hydroxymethyl)-1-(1H-imidazol-5-yl)-3,6-dioxohexan-2-yl]carbamoyl]-1-(diaminomethylideneamino)-9-methyl-5-oxodecan-4-yl]carbamoyl]-8-(diaminomethylideneamino)-3-oxo-1-phenyloctan-2-yl]amino]-5-[(4-hydroxyphenyl)methyl]-3,6-dioxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]hexadecanamide
• SMILES: CCCCCCCCCCCCCCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)C[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)CC(CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)C[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)C[C@@H](CO)C(=O)N[C@H](C(=O)CC(CCCN=C(N)N)C(N)=O)[C@@H](C)O
• InChI: InChI=1S/C85H138N18O15/c1-8-9-10-11-12-13-14-15-16-17-18-19-23-32-75(112)99-69(41-54(4)5)82(118)98-55(6)70(107)46-62(42-58-33-35-65(106)36-34-58)80(116)101-67(43-57-27-21-20-22-28-57)72(109)45-60(30-25-38-95-84(89)90)78(114)100-66(31-26-39-96-85(91)92)71(108)47-61(40-53(2)3)79(115)102-68(49-64-50-93-52-97-64)73(110)48-63(51-104)81(117)103-76(56(7)105)74(111)44-59(77(86)113)29-24-37-94-83(87)88/h20-22,27-28,33-36,50,52-56,59-63,66-69,76,104-106H,8-19,23-26,29-32,37-49,51H2,1-7H3,(H2,86,113)(H,93,97)(H,98,118)(H,99,112)(H,100,114)(H,101,116)(H,102,115)(H,103,117)(H4,87,88,94)(H4,89,90,95)(H4,91,92,96)/t55-,56+,59?,60?,61+,62+,63-,66-,67-,68-,69-,76-/m0/s1
• InChIKey: IRJNINIAMOUBKN-GSYHNJDLSA-N
• XLogP: 4.54
• TPSA: 585.61 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 19
• Rotatable Bonds: 65
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1652.15
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	19

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-[(2S)-1-[[(2S,5R)-6-[[(2S,5R)-5-[[(4S,7R)-7-[[(2S,5S)-6-[[(2R,3S,6R)-6-carbamoyl-9-(diaminomethylideneamino)-2-hydroxy-4-oxononan-3-yl]amino]-5-(hydroxymethyl)-1-(1H-imidazol-5-yl)-3,6-dioxohexan-2-yl]carbamoyl]-1-(diaminomethylideneamino)-9-methyl-5-oxodecan-4-yl]carbamoyl]-8-(diaminomethylideneamino)-3-oxo-1-phenyloctan-2-yl]amino]-5-[(4-hydroxyphenyl)methyl]-3,6-dioxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]hexadecanamide?

The IUPAC name of N-[(2S)-1-[[(2S,5R)-6-[[(2S,5R)-5-[[(4S,7R)-7-[[(2S,5S)-6-[[(2R,3S,6R)-6-carbamoyl-9-(diaminomethylideneamino)-2-hydroxy-4-oxononan-3-yl]amino]-5-(hydroxymethyl)-1-(1H-imidazol-5-yl)-3,6-dioxohexan-2-yl]carbamoyl]-1-(diaminomethylideneamino)-9-methyl-5-oxodecan-4-yl]carbamoyl]-8-(diaminomethylideneamino)-3-oxo-1-phenyloctan-2-yl]amino]-5-[(4-hydroxyphenyl)methyl]-3,6-dioxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]hexadecanamide (CID 58528499) is N-[(2S)-1-[[(2S,5R)-6-[[(2S,5R)-5-[[(4S,7R)-7-[[(2S,5S)-6-[[(2R,3S,6R)-6-carbamoyl-9-(diaminomethylideneamino)-2-hydroxy-4-oxononan-3-yl]amino]-5-(hydroxymethyl)-1-(1H-imidazol-5-yl)-3,6-dioxohexan-2-yl]carbamoyl]-1-(diaminomethylideneamino)-9-methyl-5-oxodecan-4-yl]carbamoyl]-8-(diaminomethylideneamino)-3-oxo-1-phenyloctan-2-yl]amino]-5-[(4-hydroxyphenyl)methyl]-3,6-dioxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]hexadecanamide.

What is the SMILES notation for N-[(2S)-1-[[(2S,5R)-6-[[(2S,5R)-5-[[(4S,7R)-7-[[(2S,5S)-6-[[(2R,3S,6R)-6-carbamoyl-9-(diaminomethylideneamino)-2-hydroxy-4-oxononan-3-yl]amino]-5-(hydroxymethyl)-1-(1H-imidazol-5-yl)-3,6-dioxohexan-2-yl]carbamoyl]-1-(diaminomethylideneamino)-9-methyl-5-oxodecan-4-yl]carbamoyl]-8-(diaminomethylideneamino)-3-oxo-1-phenyloctan-2-yl]amino]-5-[(4-hydroxyphenyl)methyl]-3,6-dioxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]hexadecanamide?

The canonical SMILES for N-[(2S)-1-[[(2S,5R)-6-[[(2S,5R)-5-[[(4S,7R)-7-[[(2S,5S)-6-[[(2R,3S,6R)-6-carbamoyl-9-(diaminomethylideneamino)-2-hydroxy-4-oxononan-3-yl]amino]-5-(hydroxymethyl)-1-(1H-imidazol-5-yl)-3,6-dioxohexan-2-yl]carbamoyl]-1-(diaminomethylideneamino)-9-methyl-5-oxodecan-4-yl]carbamoyl]-8-(diaminomethylideneamino)-3-oxo-1-phenyloctan-2-yl]amino]-5-[(4-hydroxyphenyl)methyl]-3,6-dioxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]hexadecanamide is CCCCCCCCCCCCCCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)C[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)CC(CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)C[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)C[C@@H](CO)C(=O)N[C@H](C(=O)CC(CCCN=C(N)N)C(N)=O)[C@@H](C)O.

What is the InChIKey of N-[(2S)-1-[[(2S,5R)-6-[[(2S,5R)-5-[[(4S,7R)-7-[[(2S,5S)-6-[[(2R,3S,6R)-6-carbamoyl-9-(diaminomethylideneamino)-2-hydroxy-4-oxononan-3-yl]amino]-5-(hydroxymethyl)-1-(1H-imidazol-5-yl)-3,6-dioxohexan-2-yl]carbamoyl]-1-(diaminomethylideneamino)-9-methyl-5-oxodecan-4-yl]carbamoyl]-8-(diaminomethylideneamino)-3-oxo-1-phenyloctan-2-yl]amino]-5-[(4-hydroxyphenyl)methyl]-3,6-dioxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]hexadecanamide?

The InChIKey is IRJNINIAMOUBKN-GSYHNJDLSA-N. The full InChI is InChI=1S/C85H138N18O15/c1-8-9-10-11-12-13-14-15-16-17-18-19-23-32-75(112)99-69(41-54(4)5)82(118)98-55(6)70(107)46-62(42-58-33-35-65(106)36-34-58)80(116)101-67(43-57-27-21-20-22-28-57)72(109)45-60(30-25-38-95-84(89)90)78(114)100-66(31-26-39-96-85(91)92)71(108)47-61(40-53(2)3)79(115)102-68(49-64-50-93-52-97-64)73(110)48-63(51-104)81(117)103-76(56(7)105)74(111)44-59(77(86)113)29-24-37-94-83(87)88/h20-22,27-28,33-36,50,52-56,59-63,66-69,76,104-106H,8-19,23-26,29-32,37-49,51H2,1-7H3,(H2,86,113)(H,93,97)(H,98,118)(H,99,112)(H,100,114)(H,101,116)(H,102,115)(H,103,117)(H4,87,88,94)(H4,89,90,95)(H4,91,92,96)/t55-,56+,59?,60?,61+,62+,63-,66-,67-,68-,69-,76-/m0/s1.

What are the key properties of N-[(2S)-1-[[(2S,5R)-6-[[(2S,5R)-5-[[(4S,7R)-7-[[(2S,5S)-6-[[(2R,3S,6R)-6-carbamoyl-9-(diaminomethylideneamino)-2-hydroxy-4-oxononan-3-yl]amino]-5-(hydroxymethyl)-1-(1H-imidazol-5-yl)-3,6-dioxohexan-2-yl]carbamoyl]-1-(diaminomethylideneamino)-9-methyl-5-oxodecan-4-yl]carbamoyl]-8-(diaminomethylideneamino)-3-oxo-1-phenyloctan-2-yl]amino]-5-[(4-hydroxyphenyl)methyl]-3,6-dioxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]hexadecanamide?

N-[(2S)-1-[[(2S,5R)-6-[[(2S,5R)-5-[[(4S,7R)-7-[[(2S,5S)-6-[[(2R,3S,6R)-6-carbamoyl-9-(diaminomethylideneamino)-2-hydroxy-4-oxononan-3-yl]amino]-5-(hydroxymethyl)-1-(1H-imidazol-5-yl)-3,6-dioxohexan-2-yl]carbamoyl]-1-(diaminomethylideneamino)-9-methyl-5-oxodecan-4-yl]carbamoyl]-8-(diaminomethylideneamino)-3-oxo-1-phenyloctan-2-yl]amino]-5-[(4-hydroxyphenyl)methyl]-3,6-dioxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]hexadecanamide has a molecular weight of 1652.15 g/mol, XLogP of 4.54, 65 rotatable bonds, 17 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[(2S,5R)-6-[[(2S,5R)-5-[[(4S,7R)-7-[[(2S,5S)-6-[[(2R,3S,6R)-6-carbamoyl-9-(diaminomethylideneamino)-2-hydroxy-4-oxononan-3-yl]amino]-5-(hydroxymethyl)-1-(1H-imidazol-5-yl)-3,6-dioxohexan-2-yl]carbamoyl]-1-(diaminomethylideneamino)-9-methyl-5-oxodecan-4-yl]carbamoyl]-8-(diaminomethylideneamino)-3-oxo-1-phenyloctan-2-yl]amino]-5-[(4-hydroxyphenyl)methyl]-3,6-dioxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]hexadecanamide is sourced from PubChem (CID 58528499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).