methyl (3R,4S,5R,6R)-4-acetamido-6-azido-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pentan-3-ylcyclohexene-1-carboxylate

C20H33N5O5 — CID 102223413

IUPACmethyl (3R,4S,5R,6R)-4-acetamido-6-azido-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pentan-3-ylcyclohexene-1-carboxylate
SMILESCCC(CC)[C@@H]1C=C(C(=O)OC)[C@@H](N=[N+]=[N-])[C@H](NC(=O)OC(C)(C)C)[C@H]1NC(C)=O
InChIInChI=1S/C20H33N5O5/c1-8-12(9-2)13-10-14(18(27)29-7)16(24-25-21)17(15(13)22-11(3)26)23-19(28)30-20(4,5)6/h10,12-13,15-17H,8-9H2,1-7H3,(H,22,26)(H,23,28)/t13-,15-,16+,17+/m0/s1
InChIKeyYPDPLVJEQWBGRF-QMCVQRASSA-N
MW423.51 g/mol
LogP3.23
Rot. Bonds7

About methyl (3R,4S,5R,6R)-4-acetamido-6-azido-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pentan-3-ylcyclohexene-1-carboxylate

methyl (3R,4S,5R,6R)-4-acetamido-6-azido-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pentan-3-ylcyclohexene-1-carboxylate (PubChem CID 102223413) has the molecular formula C20H33N5O5 and a molecular weight of 423.51 g/mol. Its IUPAC name is methyl (3R,4S,5R,6R)-4-acetamido-6-azido-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pentan-3-ylcyclohexene-1-carboxylate.

Molecular Properties

Compound Namemethyl (3R,4S,5R,6R)-4-acetamido-6-azido-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pentan-3-ylcyclohexene-1-carboxylate
PubChem CID102223413
Molecular FormulaC20H33N5O5
Molecular Weight423.51 g/mol
Exact Mass423.25
IUPAC Namemethyl (3R,4S,5R,6R)-4-acetamido-6-azido-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pentan-3-ylcyclohexene-1-carboxylate
SMILESCCC(CC)[C@@H]1C=C(C(=O)OC)[C@@H](N=[N+]=[N-])[C@H](NC(=O)OC(C)(C)C)[C@H]1NC(C)=O
InChIInChI=1S/C20H33N5O5/c1-8-12(9-2)13-10-14(18(27)29-7)16(24-25-21)17(15(13)22-11(3)26)23-19(28)30-20(4,5)6/h10,12-13,15-17H,8-9H2,1-7H3,(H,22,26)(H,23,28)/t13-,15-,16+,17+/m0/s1
InChIKeyYPDPLVJEQWBGRF-QMCVQRASSA-N
XLogP3.23
TPSA142.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.51
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (3R,4S,5R,6R)-4-acetamido-6-azido-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pentan-3-ylcyclohexene-1-carboxylate?
The IUPAC name of methyl (3R,4S,5R,6R)-4-acetamido-6-azido-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pentan-3-ylcyclohexene-1-carboxylate (CID 102223413) is methyl (3R,4S,5R,6R)-4-acetamido-6-azido-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pentan-3-ylcyclohexene-1-carboxylate.
What is the SMILES notation for methyl (3R,4S,5R,6R)-4-acetamido-6-azido-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pentan-3-ylcyclohexene-1-carboxylate?
The canonical SMILES for methyl (3R,4S,5R,6R)-4-acetamido-6-azido-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pentan-3-ylcyclohexene-1-carboxylate is CCC(CC)[C@@H]1C=C(C(=O)OC)[C@@H](N=[N+]=[N-])[C@H](NC(=O)OC(C)(C)C)[C@H]1NC(C)=O.
What is the InChIKey of methyl (3R,4S,5R,6R)-4-acetamido-6-azido-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pentan-3-ylcyclohexene-1-carboxylate?
The InChIKey is YPDPLVJEQWBGRF-QMCVQRASSA-N. The full InChI is InChI=1S/C20H33N5O5/c1-8-12(9-2)13-10-14(18(27)29-7)16(24-25-21)17(15(13)22-11(3)26)23-19(28)30-20(4,5)6/h10,12-13,15-17H,8-9H2,1-7H3,(H,22,26)(H,23,28)/t13-,15-,16+,17+/m0/s1.
What are the key properties of methyl (3R,4S,5R,6R)-4-acetamido-6-azido-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pentan-3-ylcyclohexene-1-carboxylate?
methyl (3R,4S,5R,6R)-4-acetamido-6-azido-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pentan-3-ylcyclohexene-1-carboxylate has a molecular weight of 423.51 g/mol, XLogP of 3.23, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,4S,5R,6R)-4-acetamido-6-azido-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pentan-3-ylcyclohexene-1-carboxylate is sourced from PubChem (CID 102223413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).