methyl (2R,3R,4S)-3-acetamido-4-azido-2-[(S)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]ethylcarbamoyloxy-[(4R)-2-oxo-1,3-dioxolan-4-yl]methyl]-3,4-dihydro-2H-pyran-6-carboxylate

C25H39N7O11 — CID 10508007

IUPACmethyl (2R,3R,4S)-3-acetamido-4-azido-2-[(S)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]ethylcarbamoyloxy-[(4R)-2-oxo-1,3-dioxolan-4-yl]methyl]-3,4-dihydro-2H-pyran-6-carboxylate
SMILESCOC(=O)C1=C[C@H](N=[N+]=[N-])[C@@H](NC(C)=O)[C@H]([C@H](OC(=O)NCCNCCCCNC(=O)OC(C)(C)C)[C@H]2COC(=O)O2)O1
InChIInChI=1S/C25H39N7O11/c1-14(33)30-18-15(31-32-26)12-16(21(34)38-5)40-20(18)19(17-13-39-24(37)41-17)42-22(35)29-11-10-27-8-6-7-9-28-23(36)43-25(2,3)4/h12,15,17-20,27H,6-11,13H2,1-5H3,(H,28,36)(H,29,35)(H,30,33)/t15-,17+,18+,19+,20+/m0/s1
InChIKeyHJCMNQZBFYLPGI-CJSSEVFESA-N
MW613.63 g/mol
LogP1.15
Rot. Bonds14

About methyl (2R,3R,4S)-3-acetamido-4-azido-2-[(S)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]ethylcarbamoyloxy-[(4R)-2-oxo-1,3-dioxolan-4-yl]methyl]-3,4-dihydro-2H-pyran-6-carboxylate

methyl (2R,3R,4S)-3-acetamido-4-azido-2-[(S)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]ethylcarbamoyloxy-[(4R)-2-oxo-1,3-dioxolan-4-yl]methyl]-3,4-dihydro-2H-pyran-6-carboxylate (PubChem CID 10508007) has the molecular formula C25H39N7O11 and a molecular weight of 613.63 g/mol. Its IUPAC name is methyl (2R,3R,4S)-3-acetamido-4-azido-2-[(S)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]ethylcarbamoyloxy-[(4R)-2-oxo-1,3-dioxolan-4-yl]methyl]-3,4-dihydro-2H-pyran-6-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3R,4S)-3-acetamido-4-azido-2-[(S)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]ethylcarbamoyloxy-[(4R)-2-oxo-1,3-dioxolan-4-yl]methyl]-3,4-dihydro-2H-pyran-6-carboxylate
PubChem CID10508007
Molecular FormulaC25H39N7O11
Molecular Weight613.63 g/mol
Exact Mass613.27
IUPAC Namemethyl (2R,3R,4S)-3-acetamido-4-azido-2-[(S)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]ethylcarbamoyloxy-[(4R)-2-oxo-1,3-dioxolan-4-yl]methyl]-3,4-dihydro-2H-pyran-6-carboxylate
SMILESCOC(=O)C1=C[C@H](N=[N+]=[N-])[C@@H](NC(C)=O)[C@H]([C@H](OC(=O)NCCNCCCCNC(=O)OC(C)(C)C)[C@H]2COC(=O)O2)O1
InChIInChI=1S/C25H39N7O11/c1-14(33)30-18-15(31-32-26)12-16(21(34)38-5)40-20(18)19(17-13-39-24(37)41-17)42-22(35)29-11-10-27-8-6-7-9-28-23(36)43-25(2,3)4/h12,15,17-20,27H,6-11,13H2,1-5H3,(H,28,36)(H,29,35)(H,30,33)/t15-,17+,18+,19+,20+/m0/s1
InChIKeyHJCMNQZBFYLPGI-CJSSEVFESA-N
XLogP1.15
TPSA237.61 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.63
LogP ≤ 51.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

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'}

Analyze methyl (2R,3R,4S)-3-acetamido-4-azido-2-[(S)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]ethylcarbamoyloxy-[(4R)-2-oxo-1,3-dioxolan-4-yl]methyl]-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-4-azido-2-[(S)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]ethylcarbamoyloxy-[(4R)-2-oxo-1,3-dioxolan-4-yl]methyl]-3,4-dihydro-2H-pyran-6-carboxylate?
The IUPAC name of methyl (2R,3R,4S)-3-acetamido-4-azido-2-[(S)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]ethylcarbamoyloxy-[(4R)-2-oxo-1,3-dioxolan-4-yl]methyl]-3,4-dihydro-2H-pyran-6-carboxylate (CID 10508007) is methyl (2R,3R,4S)-3-acetamido-4-azido-2-[(S)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]ethylcarbamoyloxy-[(4R)-2-oxo-1,3-dioxolan-4-yl]methyl]-3,4-dihydro-2H-pyran-6-carboxylate.
What is the SMILES notation for methyl (2R,3R,4S)-3-acetamido-4-azido-2-[(S)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]ethylcarbamoyloxy-[(4R)-2-oxo-1,3-dioxolan-4-yl]methyl]-3,4-dihydro-2H-pyran-6-carboxylate?
The canonical SMILES for methyl (2R,3R,4S)-3-acetamido-4-azido-2-[(S)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]ethylcarbamoyloxy-[(4R)-2-oxo-1,3-dioxolan-4-yl]methyl]-3,4-dihydro-2H-pyran-6-carboxylate is COC(=O)C1=C[C@H](N=[N+]=[N-])[C@@H](NC(C)=O)[C@H]([C@H](OC(=O)NCCNCCCCNC(=O)OC(C)(C)C)[C@H]2COC(=O)O2)O1.
What is the InChIKey of methyl (2R,3R,4S)-3-acetamido-4-azido-2-[(S)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]ethylcarbamoyloxy-[(4R)-2-oxo-1,3-dioxolan-4-yl]methyl]-3,4-dihydro-2H-pyran-6-carboxylate?
The InChIKey is HJCMNQZBFYLPGI-CJSSEVFESA-N. The full InChI is InChI=1S/C25H39N7O11/c1-14(33)30-18-15(31-32-26)12-16(21(34)38-5)40-20(18)19(17-13-39-24(37)41-17)42-22(35)29-11-10-27-8-6-7-9-28-23(36)43-25(2,3)4/h12,15,17-20,27H,6-11,13H2,1-5H3,(H,28,36)(H,29,35)(H,30,33)/t15-,17+,18+,19+,20+/m0/s1.
What are the key properties of methyl (2R,3R,4S)-3-acetamido-4-azido-2-[(S)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]ethylcarbamoyloxy-[(4R)-2-oxo-1,3-dioxolan-4-yl]methyl]-3,4-dihydro-2H-pyran-6-carboxylate?
methyl (2R,3R,4S)-3-acetamido-4-azido-2-[(S)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]ethylcarbamoyloxy-[(4R)-2-oxo-1,3-dioxolan-4-yl]methyl]-3,4-dihydro-2H-pyran-6-carboxylate has a molecular weight of 613.63 g/mol, XLogP of 1.15, 14 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R,4S)-3-acetamido-4-azido-2-[(S)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]ethylcarbamoyloxy-[(4R)-2-oxo-1,3-dioxolan-4-yl]methyl]-3,4-dihydro-2H-pyran-6-carboxylate is sourced from PubChem (CID 10508007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).