3-hydroxypropyl (2R,3R,4S)-3-acetamido-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-3,4-dihydro-2H-pyran-6-carboxylate

C28H46N4O12 — CID 71504633

About 3-hydroxypropyl (2R,3R,4S)-3-acetamido-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-3,4-dihydro-2H-pyran-6-carboxylate

3-hydroxypropyl (2R,3R,4S)-3-acetamido-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-3,4-dihydro-2H-pyran-6-carboxylate (PubChem CID 71504633) has the molecular formula C28H46N4O12 and a molecular weight of 630.69 g/mol. Its IUPAC name is 3-hydroxypropyl (2R,3R,4S)-3-acetamido-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-3,4-dihydro-2H-pyran-6-carboxylate.

Molecular Properties

• Compound Name: 3-hydroxypropyl (2R,3R,4S)-3-acetamido-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-3,4-dihydro-2H-pyran-6-carboxylate
• PubChem CID: 71504633
• Molecular Formula: C28H46N4O12
• Molecular Weight: 630.69 g/mol
• Exact Mass: 630.31
• IUPAC Name: 3-hydroxypropyl (2R,3R,4S)-3-acetamido-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-3,4-dihydro-2H-pyran-6-carboxylate
• SMILES: CC(=O)N[C@H]1[C@H]([C@H](O)[C@H]2COC(C)(C)O2)OC(C(=O)OCCCO)=C[C@@H]1N=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C28H46N4O12/c1-15(34)29-19-16(30-23(31-24(37)43-26(2,3)4)32-25(38)44-27(5,6)7)13-17(22(36)39-12-10-11-33)41-21(19)20(35)18-14-40-28(8,9)42-18/h13,16,18-21,33,35H,10-12,14H2,1-9H3,(H,29,34)(H2,30,31,32,37,38)/t16-,18+,19+,20+,21+/m0/s1
• InChIKey: FXPWAVTWAZFWEX-OUJGAGHGSA-N
• XLogP: 0.99
• TPSA: 212.57 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.69
LogP ≤ 5	0.99
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

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 3-hydroxypropyl (2R,3R,4S)-3-acetamido-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-3,4-dihydro-2H-pyran-6-carboxylate?

The IUPAC name of 3-hydroxypropyl (2R,3R,4S)-3-acetamido-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-3,4-dihydro-2H-pyran-6-carboxylate (CID 71504633) is 3-hydroxypropyl (2R,3R,4S)-3-acetamido-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-3,4-dihydro-2H-pyran-6-carboxylate.

What is the SMILES notation for 3-hydroxypropyl (2R,3R,4S)-3-acetamido-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-3,4-dihydro-2H-pyran-6-carboxylate?

The canonical SMILES for 3-hydroxypropyl (2R,3R,4S)-3-acetamido-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-3,4-dihydro-2H-pyran-6-carboxylate is CC(=O)N[C@H]1[C@H]([C@H](O)[C@H]2COC(C)(C)O2)OC(C(=O)OCCCO)=C[C@@H]1N=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C.

What is the InChIKey of 3-hydroxypropyl (2R,3R,4S)-3-acetamido-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-3,4-dihydro-2H-pyran-6-carboxylate?

The InChIKey is FXPWAVTWAZFWEX-OUJGAGHGSA-N. The full InChI is InChI=1S/C28H46N4O12/c1-15(34)29-19-16(30-23(31-24(37)43-26(2,3)4)32-25(38)44-27(5,6)7)13-17(22(36)39-12-10-11-33)41-21(19)20(35)18-14-40-28(8,9)42-18/h13,16,18-21,33,35H,10-12,14H2,1-9H3,(H,29,34)(H2,30,31,32,37,38)/t16-,18+,19+,20+,21+/m0/s1.

What are the key properties of 3-hydroxypropyl (2R,3R,4S)-3-acetamido-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-3,4-dihydro-2H-pyran-6-carboxylate?

3-hydroxypropyl (2R,3R,4S)-3-acetamido-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-3,4-dihydro-2H-pyran-6-carboxylate has a molecular weight of 630.69 g/mol, XLogP of 0.99, 8 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-hydroxypropyl (2R,3R,4S)-3-acetamido-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-3,4-dihydro-2H-pyran-6-carboxylate is sourced from PubChem (CID 71504633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).