methyl (2R,3R,4R)-2-[(S)-8-[[(5R)-15-[[(S)-[(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-6-methoxycarbonyl-3,4-dihydro-2H-pyran-2-yl]-[(4R)-2-oxo-1,3-dioxolan-4-yl]methoxy]carbonylamino]-5-(4-azidobutanoylamino)-4,8-dioxopentadecanoyl]amino]octanoyloxy-[(4R)-2-oxo-1,3-dioxolan-4-yl]methyl]-4-(diaminomethylideneamino)-3-methyl-3,4-dihydro-2H-pyran-6-carboxylate

C55H83N13O21 — CID 162159207

About methyl (2R,3R,4R)-2-[(S)-8-[[(5R)-15-[[(S)-[(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-6-methoxycarbonyl-3,4-dihydro-2H-pyran-2-yl]-[(4R)-2-oxo-1,3-dioxolan-4-yl]methoxy]carbonylamino]-5-(4-azidobutanoylamino)-4,8-dioxopentadecanoyl]amino]octanoyloxy-[(4R)-2-oxo-1,3-dioxolan-4-yl]methyl]-4-(diaminomethylideneamino)-3-methyl-3,4-dihydro-2H-pyran-6-carboxylate

methyl (2R,3R,4R)-2-[(S)-8-[[(5R)-15-[[(S)-[(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-6-methoxycarbonyl-3,4-dihydro-2H-pyran-2-yl]-[(4R)-2-oxo-1,3-dioxolan-4-yl]methoxy]carbonylamino]-5-(4-azidobutanoylamino)-4,8-dioxopentadecanoyl]amino]octanoyloxy-[(4R)-2-oxo-1,3-dioxolan-4-yl]methyl]-4-(diaminomethylideneamino)-3-methyl-3,4-dihydro-2H-pyran-6-carboxylate (PubChem CID 162159207) has the molecular formula C55H83N13O21 and a molecular weight of 1262.34 g/mol. Its IUPAC name is methyl (2R,3R,4R)-2-[(S)-8-[[(5R)-15-[[(S)-[(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-6-methoxycarbonyl-3,4-dihydro-2H-pyran-2-yl]-[(4R)-2-oxo-1,3-dioxolan-4-yl]methoxy]carbonylamino]-5-(4-azidobutanoylamino)-4,8-dioxopentadecanoyl]amino]octanoyloxy-[(4R)-2-oxo-1,3-dioxolan-4-yl]methyl]-4-(diaminomethylideneamino)-3-methyl-3,4-dihydro-2H-pyran-6-carboxylate.

Molecular Properties

• Compound Name: methyl (2R,3R,4R)-2-[(S)-8-[[(5R)-15-[[(S)-[(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-6-methoxycarbonyl-3,4-dihydro-2H-pyran-2-yl]-[(4R)-2-oxo-1,3-dioxolan-4-yl]methoxy]carbonylamino]-5-(4-azidobutanoylamino)-4,8-dioxopentadecanoyl]amino]octanoyloxy-[(4R)-2-oxo-1,3-dioxolan-4-yl]methyl]-4-(diaminomethylideneamino)-3-methyl-3,4-dihydro-2H-pyran-6-carboxylate
• PubChem CID: 162159207
• Molecular Formula: C55H83N13O21
• Molecular Weight: 1262.34 g/mol
• Exact Mass: 1261.58
• IUPAC Name: methyl (2R,3R,4R)-2-[(S)-8-[[(5R)-15-[[(S)-[(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-6-methoxycarbonyl-3,4-dihydro-2H-pyran-2-yl]-[(4R)-2-oxo-1,3-dioxolan-4-yl]methoxy]carbonylamino]-5-(4-azidobutanoylamino)-4,8-dioxopentadecanoyl]amino]octanoyloxy-[(4R)-2-oxo-1,3-dioxolan-4-yl]methyl]-4-(diaminomethylideneamino)-3-methyl-3,4-dihydro-2H-pyran-6-carboxylate
• SMILES: COC(=O)C1=C[C@H](N=C(N)N)[C@@H](C)[C@H]([C@H](OC(=O)CCCCCCCNC(=O)CCC(=O)[C@@H](CCC(=O)CCCCCCCNC(=O)O[C@@H]([C@@H]2OC(C(=O)OC)=C[C@H](N=C(N)N)[C@H]2NC(C)=O)[C@H]2COC(=O)O2)NC(=O)CCCN=[N+]=[N-])[C@H]2COC(=O)O2)O1
• InChI: InChI=1S/C55H83N13O21/c1-30-34(66-51(56)57)26-37(49(75)80-3)84-45(30)46(39-28-82-54(78)86-39)88-43(74)18-12-8-6-9-13-23-61-41(72)22-21-36(71)33(65-42(73)17-15-25-63-68-60)20-19-32(70)16-11-7-5-10-14-24-62-53(77)89-47(40-29-83-55(79)87-40)48-44(64-31(2)69)35(67-52(58)59)27-38(85-48)50(76)81-4/h26-27,30,33-35,39-40,44-48H,5-25,28-29H2,1-4H3,(H,61,72)(H,62,77)(H,64,69)(H,65,73)(H4,56,57,66)(H4,58,59,67)/t30-,33-,34+,35+,39-,40-,44-,45-,46-,47-,48-/m1/s1
• InChIKey: ZMFZWIJUXDMCBK-QTMSBRIWSA-N
• XLogP: 1.47
• TPSA: 505.75 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 24
• Rotatable Bonds: 39
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1262.34
LogP ≤ 5	1.47
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R,4R)-2-[(S)-8-[[(5R)-15-[[(S)-[(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-6-methoxycarbonyl-3,4-dihydro-2H-pyran-2-yl]-[(4R)-2-oxo-1,3-dioxolan-4-yl]methoxy]carbonylamino]-5-(4-azidobutanoylamino)-4,8-dioxopentadecanoyl]amino]octanoyloxy-[(4R)-2-oxo-1,3-dioxolan-4-yl]methyl]-4-(diaminomethylideneamino)-3-methyl-3,4-dihydro-2H-pyran-6-carboxylate?

The IUPAC name of methyl (2R,3R,4R)-2-[(S)-8-[[(5R)-15-[[(S)-[(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-6-methoxycarbonyl-3,4-dihydro-2H-pyran-2-yl]-[(4R)-2-oxo-1,3-dioxolan-4-yl]methoxy]carbonylamino]-5-(4-azidobutanoylamino)-4,8-dioxopentadecanoyl]amino]octanoyloxy-[(4R)-2-oxo-1,3-dioxolan-4-yl]methyl]-4-(diaminomethylideneamino)-3-methyl-3,4-dihydro-2H-pyran-6-carboxylate (CID 162159207) is methyl (2R,3R,4R)-2-[(S)-8-[[(5R)-15-[[(S)-[(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-6-methoxycarbonyl-3,4-dihydro-2H-pyran-2-yl]-[(4R)-2-oxo-1,3-dioxolan-4-yl]methoxy]carbonylamino]-5-(4-azidobutanoylamino)-4,8-dioxopentadecanoyl]amino]octanoyloxy-[(4R)-2-oxo-1,3-dioxolan-4-yl]methyl]-4-(diaminomethylideneamino)-3-methyl-3,4-dihydro-2H-pyran-6-carboxylate.

What is the SMILES notation for methyl (2R,3R,4R)-2-[(S)-8-[[(5R)-15-[[(S)-[(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-6-methoxycarbonyl-3,4-dihydro-2H-pyran-2-yl]-[(4R)-2-oxo-1,3-dioxolan-4-yl]methoxy]carbonylamino]-5-(4-azidobutanoylamino)-4,8-dioxopentadecanoyl]amino]octanoyloxy-[(4R)-2-oxo-1,3-dioxolan-4-yl]methyl]-4-(diaminomethylideneamino)-3-methyl-3,4-dihydro-2H-pyran-6-carboxylate?

The canonical SMILES for methyl (2R,3R,4R)-2-[(S)-8-[[(5R)-15-[[(S)-[(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-6-methoxycarbonyl-3,4-dihydro-2H-pyran-2-yl]-[(4R)-2-oxo-1,3-dioxolan-4-yl]methoxy]carbonylamino]-5-(4-azidobutanoylamino)-4,8-dioxopentadecanoyl]amino]octanoyloxy-[(4R)-2-oxo-1,3-dioxolan-4-yl]methyl]-4-(diaminomethylideneamino)-3-methyl-3,4-dihydro-2H-pyran-6-carboxylate is COC(=O)C1=C[C@H](N=C(N)N)[C@@H](C)[C@H]([C@H](OC(=O)CCCCCCCNC(=O)CCC(=O)[C@@H](CCC(=O)CCCCCCCNC(=O)O[C@@H]([C@@H]2OC(C(=O)OC)=C[C@H](N=C(N)N)[C@H]2NC(C)=O)[C@H]2COC(=O)O2)NC(=O)CCCN=[N+]=[N-])[C@H]2COC(=O)O2)O1.

What is the InChIKey of methyl (2R,3R,4R)-2-[(S)-8-[[(5R)-15-[[(S)-[(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-6-methoxycarbonyl-3,4-dihydro-2H-pyran-2-yl]-[(4R)-2-oxo-1,3-dioxolan-4-yl]methoxy]carbonylamino]-5-(4-azidobutanoylamino)-4,8-dioxopentadecanoyl]amino]octanoyloxy-[(4R)-2-oxo-1,3-dioxolan-4-yl]methyl]-4-(diaminomethylideneamino)-3-methyl-3,4-dihydro-2H-pyran-6-carboxylate?

The InChIKey is ZMFZWIJUXDMCBK-QTMSBRIWSA-N. The full InChI is InChI=1S/C55H83N13O21/c1-30-34(66-51(56)57)26-37(49(75)80-3)84-45(30)46(39-28-82-54(78)86-39)88-43(74)18-12-8-6-9-13-23-61-41(72)22-21-36(71)33(65-42(73)17-15-25-63-68-60)20-19-32(70)16-11-7-5-10-14-24-62-53(77)89-47(40-29-83-55(79)87-40)48-44(64-31(2)69)35(67-52(58)59)27-38(85-48)50(76)81-4/h26-27,30,33-35,39-40,44-48H,5-25,28-29H2,1-4H3,(H,61,72)(H,62,77)(H,64,69)(H,65,73)(H4,56,57,66)(H4,58,59,67)/t30-,33-,34+,35+,39-,40-,44-,45-,46-,47-,48-/m1/s1.

What are the key properties of methyl (2R,3R,4R)-2-[(S)-8-[[(5R)-15-[[(S)-[(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-6-methoxycarbonyl-3,4-dihydro-2H-pyran-2-yl]-[(4R)-2-oxo-1,3-dioxolan-4-yl]methoxy]carbonylamino]-5-(4-azidobutanoylamino)-4,8-dioxopentadecanoyl]amino]octanoyloxy-[(4R)-2-oxo-1,3-dioxolan-4-yl]methyl]-4-(diaminomethylideneamino)-3-methyl-3,4-dihydro-2H-pyran-6-carboxylate?

methyl (2R,3R,4R)-2-[(S)-8-[[(5R)-15-[[(S)-[(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-6-methoxycarbonyl-3,4-dihydro-2H-pyran-2-yl]-[(4R)-2-oxo-1,3-dioxolan-4-yl]methoxy]carbonylamino]-5-(4-azidobutanoylamino)-4,8-dioxopentadecanoyl]amino]octanoyloxy-[(4R)-2-oxo-1,3-dioxolan-4-yl]methyl]-4-(diaminomethylideneamino)-3-methyl-3,4-dihydro-2H-pyran-6-carboxylate has a molecular weight of 1262.34 g/mol, XLogP of 1.47, 39 rotatable bonds, 8 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R,3R,4R)-2-[(S)-8-[[(5R)-15-[[(S)-[(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-6-methoxycarbonyl-3,4-dihydro-2H-pyran-2-yl]-[(4R)-2-oxo-1,3-dioxolan-4-yl]methoxy]carbonylamino]-5-(4-azidobutanoylamino)-4,8-dioxopentadecanoyl]amino]octanoyloxy-[(4R)-2-oxo-1,3-dioxolan-4-yl]methyl]-4-(diaminomethylideneamino)-3-methyl-3,4-dihydro-2H-pyran-6-carboxylate is sourced from PubChem (CID 162159207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).