methyl (2R,3R,4S)-3-acetamido-2-[(S)-3-[[4-[3-[[(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]propylamino]-4-oxobutanoyl]amino]propylcarbamoyloxy-[(4R)-2-oxo-1,3-dioxolan-4-yl]methyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylate

C40H58N12O20 — CID 11228522

IUPACmethyl (2R,3R,4S)-3-acetamido-2-[(S)-3-[[4-[3-[[(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]propylamino]-4-oxobutanoyl]amino]propylcarbamoyloxy-[(4R)-2-oxo-1,3-dioxolan-4-yl]methyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylate
SMILESCOC(=O)C1=C[C@H](N=C(N)N)[C@@H](NC(C)=O)[C@H]([C@H](OC(=O)NCCCNC(=O)CCC(=O)NCCCNC(=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)[C@H]2COC(=O)O2)O1
InChIInChI=1S/C40H58N12O20/c1-17(53)49-27-19(51-35(41)42)13-21(33(57)63-3)67-31(27)29(23-15-65-39(61)69-23)71-37(59)47-11-5-9-45-25(55)7-8-26(56)46-10-6-12-48-38(60)72-30(24-16-66-40(62)70-24)32-28(50-18(2)54)20(52-36(43)44)14-22(68-32)34(58)64-4/h13-14,19-20,23-24,27-32H,5-12,15-16H2,1-4H3,(H,45,55)(H,46,56)(H,47,59)(H,48,60)(H,49,53)(H,50,54)(H4,41,42,51)(H4,43,44,52)/t19-,20-,23+,24+,27+,28+,29+,30+,31+,32+/m0/s1
InChIKeyIVMTYRUXKPKSCD-FVKCGIPYSA-N
MW1026.97 g/mol
LogP-4.76
Rot. Bonds23

About methyl (2R,3R,4S)-3-acetamido-2-[(S)-3-[[4-[3-[[(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]propylamino]-4-oxobutanoyl]amino]propylcarbamoyloxy-[(4R)-2-oxo-1,3-dioxolan-4-yl]methyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylate

methyl (2R,3R,4S)-3-acetamido-2-[(S)-3-[[4-[3-[[(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]propylamino]-4-oxobutanoyl]amino]propylcarbamoyloxy-[(4R)-2-oxo-1,3-dioxolan-4-yl]methyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylate (PubChem CID 11228522) has the molecular formula C40H58N12O20 and a molecular weight of 1026.97 g/mol. Its IUPAC name is methyl (2R,3R,4S)-3-acetamido-2-[(S)-3-[[4-[3-[[(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]propylamino]-4-oxobutanoyl]amino]propylcarbamoyloxy-[(4R)-2-oxo-1,3-dioxolan-4-yl]methyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3R,4S)-3-acetamido-2-[(S)-3-[[4-[3-[[(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]propylamino]-4-oxobutanoyl]amino]propylcarbamoyloxy-[(4R)-2-oxo-1,3-dioxolan-4-yl]methyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylate
PubChem CID11228522
Molecular FormulaC40H58N12O20
Molecular Weight1026.97 g/mol
Exact Mass1026.39
IUPAC Namemethyl (2R,3R,4S)-3-acetamido-2-[(S)-3-[[4-[3-[[(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]propylamino]-4-oxobutanoyl]amino]propylcarbamoyloxy-[(4R)-2-oxo-1,3-dioxolan-4-yl]methyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylate
SMILESCOC(=O)C1=C[C@H](N=C(N)N)[C@@H](NC(C)=O)[C@H]([C@H](OC(=O)NCCCNC(=O)CCC(=O)NCCCNC(=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)[C@H]2COC(=O)O2)O1
InChIInChI=1S/C40H58N12O20/c1-17(53)49-27-19(51-35(41)42)13-21(33(57)63-3)67-31(27)29(23-15-65-39(61)69-23)71-37(59)47-11-5-9-45-25(55)7-8-26(56)46-10-6-12-48-38(60)72-30(24-16-66-40(62)70-24)32-28(50-18(2)54)20(52-36(43)44)14-22(68-32)34(58)64-4/h13-14,19-20,23-24,27-32H,5-12,15-16H2,1-4H3,(H,45,55)(H,46,56)(H,47,59)(H,48,60)(H,49,53)(H,50,54)(H4,41,42,51)(H4,43,44,52)/t19-,20-,23+,24+,27+,28+,29+,30+,31+,32+/m0/s1
InChIKeyIVMTYRUXKPKSCD-FVKCGIPYSA-N
XLogP-4.76
TPSA463.98 Ų
H-Bond Donors10
H-Bond Acceptors22
Rotatable Bonds23
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001026.97
LogP ≤ 5-4.76
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1022

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'}

Analyze methyl (2R,3R,4S)-3-acetamido-2-[(S)-3-[[4-[3-[[(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]propylamino]-4-oxobutanoyl]amino]propylcarbamoyloxy-[(4R)-2-oxo-1,3-dioxolan-4-yl]methyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R,4S)-3-acetamido-2-[(S)-3-[[4-[3-[[(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]propylamino]-4-oxobutanoyl]amino]propylcarbamoyloxy-[(4R)-2-oxo-1,3-dioxolan-4-yl]methyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylate?
The IUPAC name of methyl (2R,3R,4S)-3-acetamido-2-[(S)-3-[[4-[3-[[(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]propylamino]-4-oxobutanoyl]amino]propylcarbamoyloxy-[(4R)-2-oxo-1,3-dioxolan-4-yl]methyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylate (CID 11228522) is methyl (2R,3R,4S)-3-acetamido-2-[(S)-3-[[4-[3-[[(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]propylamino]-4-oxobutanoyl]amino]propylcarbamoyloxy-[(4R)-2-oxo-1,3-dioxolan-4-yl]methyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylate.
What is the SMILES notation for methyl (2R,3R,4S)-3-acetamido-2-[(S)-3-[[4-[3-[[(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]propylamino]-4-oxobutanoyl]amino]propylcarbamoyloxy-[(4R)-2-oxo-1,3-dioxolan-4-yl]methyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylate?
The canonical SMILES for methyl (2R,3R,4S)-3-acetamido-2-[(S)-3-[[4-[3-[[(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]propylamino]-4-oxobutanoyl]amino]propylcarbamoyloxy-[(4R)-2-oxo-1,3-dioxolan-4-yl]methyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylate is COC(=O)C1=C[C@H](N=C(N)N)[C@@H](NC(C)=O)[C@H]([C@H](OC(=O)NCCCNC(=O)CCC(=O)NCCCNC(=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)[C@H]2COC(=O)O2)O1.
What is the InChIKey of methyl (2R,3R,4S)-3-acetamido-2-[(S)-3-[[4-[3-[[(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]propylamino]-4-oxobutanoyl]amino]propylcarbamoyloxy-[(4R)-2-oxo-1,3-dioxolan-4-yl]methyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylate?
The InChIKey is IVMTYRUXKPKSCD-FVKCGIPYSA-N. The full InChI is InChI=1S/C40H58N12O20/c1-17(53)49-27-19(51-35(41)42)13-21(33(57)63-3)67-31(27)29(23-15-65-39(61)69-23)71-37(59)47-11-5-9-45-25(55)7-8-26(56)46-10-6-12-48-38(60)72-30(24-16-66-40(62)70-24)32-28(50-18(2)54)20(52-36(43)44)14-22(68-32)34(58)64-4/h13-14,19-20,23-24,27-32H,5-12,15-16H2,1-4H3,(H,45,55)(H,46,56)(H,47,59)(H,48,60)(H,49,53)(H,50,54)(H4,41,42,51)(H4,43,44,52)/t19-,20-,23+,24+,27+,28+,29+,30+,31+,32+/m0/s1.
What are the key properties of methyl (2R,3R,4S)-3-acetamido-2-[(S)-3-[[4-[3-[[(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]propylamino]-4-oxobutanoyl]amino]propylcarbamoyloxy-[(4R)-2-oxo-1,3-dioxolan-4-yl]methyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylate?
methyl (2R,3R,4S)-3-acetamido-2-[(S)-3-[[4-[3-[[(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]propylamino]-4-oxobutanoyl]amino]propylcarbamoyloxy-[(4R)-2-oxo-1,3-dioxolan-4-yl]methyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylate has a molecular weight of 1026.97 g/mol, XLogP of -4.76, 23 rotatable bonds, 10 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R,4S)-3-acetamido-2-[(S)-3-[[4-[3-[[(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]propylamino]-4-oxobutanoyl]amino]propylcarbamoyloxy-[(4R)-2-oxo-1,3-dioxolan-4-yl]methyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylate is sourced from PubChem (CID 11228522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).