methyl (2R,3R,4S)-3-acetamido-2-[(S)-6-[[3,5-bis[6-[[(S)-[(2R,3R,4S)-3-acetamido-4-carbamimidamido-6-methoxycarbonyl-3,4-dihydro-2H-pyran-2-yl]-[(4R)-2-oxo-1,3-dioxolan-4-yl]methoxy]carbonylamino]hexylcarbamoyl]benzoyl]amino]hexylcarbamoyloxy-(2-oxo-1,3-dioxolan-4-yl)methyl]-4-carbamimidamido-3,4-dihydro-2H-pyran-6-carboxylate

C72H102N18O30 — CID 58846389

About methyl (2R,3R,4S)-3-acetamido-2-[(S)-6-[[3,5-bis[6-[[(S)-[(2R,3R,4S)-3-acetamido-4-carbamimidamido-6-methoxycarbonyl-3,4-dihydro-2H-pyran-2-yl]-[(4R)-2-oxo-1,3-dioxolan-4-yl]methoxy]carbonylamino]hexylcarbamoyl]benzoyl]amino]hexylcarbamoyloxy-(2-oxo-1,3-dioxolan-4-yl)methyl]-4-carbamimidamido-3,4-dihydro-2H-pyran-6-carboxylate

methyl (2R,3R,4S)-3-acetamido-2-[(S)-6-[[3,5-bis[6-[[(S)-[(2R,3R,4S)-3-acetamido-4-carbamimidamido-6-methoxycarbonyl-3,4-dihydro-2H-pyran-2-yl]-[(4R)-2-oxo-1,3-dioxolan-4-yl]methoxy]carbonylamino]hexylcarbamoyl]benzoyl]amino]hexylcarbamoyloxy-(2-oxo-1,3-dioxolan-4-yl)methyl]-4-carbamimidamido-3,4-dihydro-2H-pyran-6-carboxylate (PubChem CID 58846389) has the molecular formula C72H102N18O30 and a molecular weight of 1699.70 g/mol. Its IUPAC name is methyl (2R,3R,4S)-3-acetamido-2-[(S)-6-[[3,5-bis[6-[[(S)-[(2R,3R,4S)-3-acetamido-4-carbamimidamido-6-methoxycarbonyl-3,4-dihydro-2H-pyran-2-yl]-[(4R)-2-oxo-1,3-dioxolan-4-yl]methoxy]carbonylamino]hexylcarbamoyl]benzoyl]amino]hexylcarbamoyloxy-(2-oxo-1,3-dioxolan-4-yl)methyl]-4-carbamimidamido-3,4-dihydro-2H-pyran-6-carboxylate.

Molecular Properties

• Compound Name: methyl (2R,3R,4S)-3-acetamido-2-[(S)-6-[[3,5-bis[6-[[(S)-[(2R,3R,4S)-3-acetamido-4-carbamimidamido-6-methoxycarbonyl-3,4-dihydro-2H-pyran-2-yl]-[(4R)-2-oxo-1,3-dioxolan-4-yl]methoxy]carbonylamino]hexylcarbamoyl]benzoyl]amino]hexylcarbamoyloxy-(2-oxo-1,3-dioxolan-4-yl)methyl]-4-carbamimidamido-3,4-dihydro-2H-pyran-6-carboxylate
• PubChem CID: 58846389
• Molecular Formula: C72H102N18O30
• Molecular Weight: 1699.70 g/mol
• Exact Mass: 1698.70
• IUPAC Name: methyl (2R,3R,4S)-3-acetamido-2-[(S)-6-[[3,5-bis[6-[[(S)-[(2R,3R,4S)-3-acetamido-4-carbamimidamido-6-methoxycarbonyl-3,4-dihydro-2H-pyran-2-yl]-[(4R)-2-oxo-1,3-dioxolan-4-yl]methoxy]carbonylamino]hexylcarbamoyl]benzoyl]amino]hexylcarbamoyloxy-(2-oxo-1,3-dioxolan-4-yl)methyl]-4-carbamimidamido-3,4-dihydro-2H-pyran-6-carboxylate
• SMILES: [H]/N=C(\N)N[C@H]1C=C(C(=O)OC)O[C@@H]([C@H](OC(=O)NCCCCCCNC(=O)c2cc(C(=O)NCCCCCCNC(=O)O[C@@H]([C@@H]3OC(C(=O)OC)=C[C@H](N/C(N)=N/[H])[C@H]3NC(C)=O)[C@H]3COC(=O)O3)cc(C(=O)NCCCCCCNC(=O)O[C@H](C3COC(=O)O3)[C@@H]3OC(C(=O)OC)=C[C@H](N/C(N)=N/[H])[C@H]3NC(C)=O)c2)[C@H]2COC(=O)O2)[C@@H]1NC(C)=O
• InChI: InChI=1S/C72H102N18O30/c1-34(91)85-49-40(88-64(73)74)28-43(61(97)106-4)112-55(49)52(46-31-109-70(103)115-46)118-67(100)82-22-16-10-7-13-19-79-58(94)37-25-38(59(95)80-20-14-8-11-17-23-83-68(101)119-53(47-32-110-71(104)116-47)56-50(86-35(2)92)41(89-65(75)76)29-44(113-56)62(98)107-5)27-39(26-37)60(96)81-21-15-9-12-18-24-84-69(102)120-54(48-33-111-72(105)117-48)57-51(87-36(3)93)42(90-66(77)78)30-45(114-57)63(99)108-6/h25-30,40-42,46-57H,7-24,31-33H2,1-6H3,(H,79,94)(H,80,95)(H,81,96)(H,82,100)(H,83,101)(H,84,102)(H,85,91)(H,86,92)(H,87,93)(H4,73,74,88)(H4,75,76,89)(H4,77,78,90)/t40-,41-,42-,46+,47+,48?,49+,50+,51+,52+,53+,54+,55+,56+,57+/m0/s1
• InChIKey: MCPZSENCHUAJMV-ZISLWDNWSA-N
• XLogP: -2.12
• TPSA: 688.47 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 33
• Rotatable Bonds: 42
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1699.70
LogP ≤ 5	-2.12
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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 methyl (2R,3R,4S)-3-acetamido-2-[(S)-6-[[3,5-bis[6-[[(S)-[(2R,3R,4S)-3-acetamido-4-carbamimidamido-6-methoxycarbonyl-3,4-dihydro-2H-pyran-2-yl]-[(4R)-2-oxo-1,3-dioxolan-4-yl]methoxy]carbonylamino]hexylcarbamoyl]benzoyl]amino]hexylcarbamoyloxy-(2-oxo-1,3-dioxolan-4-yl)methyl]-4-carbamimidamido-3,4-dihydro-2H-pyran-6-carboxylate?

The IUPAC name of methyl (2R,3R,4S)-3-acetamido-2-[(S)-6-[[3,5-bis[6-[[(S)-[(2R,3R,4S)-3-acetamido-4-carbamimidamido-6-methoxycarbonyl-3,4-dihydro-2H-pyran-2-yl]-[(4R)-2-oxo-1,3-dioxolan-4-yl]methoxy]carbonylamino]hexylcarbamoyl]benzoyl]amino]hexylcarbamoyloxy-(2-oxo-1,3-dioxolan-4-yl)methyl]-4-carbamimidamido-3,4-dihydro-2H-pyran-6-carboxylate (CID 58846389) is methyl (2R,3R,4S)-3-acetamido-2-[(S)-6-[[3,5-bis[6-[[(S)-[(2R,3R,4S)-3-acetamido-4-carbamimidamido-6-methoxycarbonyl-3,4-dihydro-2H-pyran-2-yl]-[(4R)-2-oxo-1,3-dioxolan-4-yl]methoxy]carbonylamino]hexylcarbamoyl]benzoyl]amino]hexylcarbamoyloxy-(2-oxo-1,3-dioxolan-4-yl)methyl]-4-carbamimidamido-3,4-dihydro-2H-pyran-6-carboxylate.

What is the SMILES notation for methyl (2R,3R,4S)-3-acetamido-2-[(S)-6-[[3,5-bis[6-[[(S)-[(2R,3R,4S)-3-acetamido-4-carbamimidamido-6-methoxycarbonyl-3,4-dihydro-2H-pyran-2-yl]-[(4R)-2-oxo-1,3-dioxolan-4-yl]methoxy]carbonylamino]hexylcarbamoyl]benzoyl]amino]hexylcarbamoyloxy-(2-oxo-1,3-dioxolan-4-yl)methyl]-4-carbamimidamido-3,4-dihydro-2H-pyran-6-carboxylate?

The canonical SMILES for methyl (2R,3R,4S)-3-acetamido-2-[(S)-6-[[3,5-bis[6-[[(S)-[(2R,3R,4S)-3-acetamido-4-carbamimidamido-6-methoxycarbonyl-3,4-dihydro-2H-pyran-2-yl]-[(4R)-2-oxo-1,3-dioxolan-4-yl]methoxy]carbonylamino]hexylcarbamoyl]benzoyl]amino]hexylcarbamoyloxy-(2-oxo-1,3-dioxolan-4-yl)methyl]-4-carbamimidamido-3,4-dihydro-2H-pyran-6-carboxylate is [H]/N=C(\N)N[C@H]1C=C(C(=O)OC)O[C@@H]([C@H](OC(=O)NCCCCCCNC(=O)c2cc(C(=O)NCCCCCCNC(=O)O[C@@H]([C@@H]3OC(C(=O)OC)=C[C@H](N/C(N)=N/[H])[C@H]3NC(C)=O)[C@H]3COC(=O)O3)cc(C(=O)NCCCCCCNC(=O)O[C@H](C3COC(=O)O3)[C@@H]3OC(C(=O)OC)=C[C@H](N/C(N)=N/[H])[C@H]3NC(C)=O)c2)[C@H]2COC(=O)O2)[C@@H]1NC(C)=O.

What is the InChIKey of methyl (2R,3R,4S)-3-acetamido-2-[(S)-6-[[3,5-bis[6-[[(S)-[(2R,3R,4S)-3-acetamido-4-carbamimidamido-6-methoxycarbonyl-3,4-dihydro-2H-pyran-2-yl]-[(4R)-2-oxo-1,3-dioxolan-4-yl]methoxy]carbonylamino]hexylcarbamoyl]benzoyl]amino]hexylcarbamoyloxy-(2-oxo-1,3-dioxolan-4-yl)methyl]-4-carbamimidamido-3,4-dihydro-2H-pyran-6-carboxylate?

The InChIKey is MCPZSENCHUAJMV-ZISLWDNWSA-N. The full InChI is InChI=1S/C72H102N18O30/c1-34(91)85-49-40(88-64(73)74)28-43(61(97)106-4)112-55(49)52(46-31-109-70(103)115-46)118-67(100)82-22-16-10-7-13-19-79-58(94)37-25-38(59(95)80-20-14-8-11-17-23-83-68(101)119-53(47-32-110-71(104)116-47)56-50(86-35(2)92)41(89-65(75)76)29-44(113-56)62(98)107-5)27-39(26-37)60(96)81-21-15-9-12-18-24-84-69(102)120-54(48-33-111-72(105)117-48)57-51(87-36(3)93)42(90-66(77)78)30-45(114-57)63(99)108-6/h25-30,40-42,46-57H,7-24,31-33H2,1-6H3,(H,79,94)(H,80,95)(H,81,96)(H,82,100)(H,83,101)(H,84,102)(H,85,91)(H,86,92)(H,87,93)(H4,73,74,88)(H4,75,76,89)(H4,77,78,90)/t40-,41-,42-,46+,47+,48?,49+,50+,51+,52+,53+,54+,55+,56+,57+/m0/s1.

What are the key properties of methyl (2R,3R,4S)-3-acetamido-2-[(S)-6-[[3,5-bis[6-[[(S)-[(2R,3R,4S)-3-acetamido-4-carbamimidamido-6-methoxycarbonyl-3,4-dihydro-2H-pyran-2-yl]-[(4R)-2-oxo-1,3-dioxolan-4-yl]methoxy]carbonylamino]hexylcarbamoyl]benzoyl]amino]hexylcarbamoyloxy-(2-oxo-1,3-dioxolan-4-yl)methyl]-4-carbamimidamido-3,4-dihydro-2H-pyran-6-carboxylate?

methyl (2R,3R,4S)-3-acetamido-2-[(S)-6-[[3,5-bis[6-[[(S)-[(2R,3R,4S)-3-acetamido-4-carbamimidamido-6-methoxycarbonyl-3,4-dihydro-2H-pyran-2-yl]-[(4R)-2-oxo-1,3-dioxolan-4-yl]methoxy]carbonylamino]hexylcarbamoyl]benzoyl]amino]hexylcarbamoyloxy-(2-oxo-1,3-dioxolan-4-yl)methyl]-4-carbamimidamido-3,4-dihydro-2H-pyran-6-carboxylate has a molecular weight of 1699.70 g/mol, XLogP of -2.12, 42 rotatable bonds, 18 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R,3R,4S)-3-acetamido-2-[(S)-6-[[3,5-bis[6-[[(S)-[(2R,3R,4S)-3-acetamido-4-carbamimidamido-6-methoxycarbonyl-3,4-dihydro-2H-pyran-2-yl]-[(4R)-2-oxo-1,3-dioxolan-4-yl]methoxy]carbonylamino]hexylcarbamoyl]benzoyl]amino]hexylcarbamoyloxy-(2-oxo-1,3-dioxolan-4-yl)methyl]-4-carbamimidamido-3,4-dihydro-2H-pyran-6-carboxylate is sourced from PubChem (CID 58846389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).