2-[(S)-[(2R,3R,4R)-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-6-methoxycarbonyl-3-(2-oxopropyl)-3,4-dihydro-2H-pyran-2-yl]-[(4R)-2-oxo-1,3-dioxolan-4-yl]methoxy]acetic acid

C27H39N3O14 — CID 159247292

About 2-[(S)-[(2R,3R,4R)-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-6-methoxycarbonyl-3-(2-oxopropyl)-3,4-dihydro-2H-pyran-2-yl]-[(4R)-2-oxo-1,3-dioxolan-4-yl]methoxy]acetic acid

2-[(S)-[(2R,3R,4R)-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-6-methoxycarbonyl-3-(2-oxopropyl)-3,4-dihydro-2H-pyran-2-yl]-[(4R)-2-oxo-1,3-dioxolan-4-yl]methoxy]acetic acid (PubChem CID 159247292) has the molecular formula C27H39N3O14 and a molecular weight of 629.62 g/mol. Its IUPAC name is 2-[(S)-[(2R,3R,4R)-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-6-methoxycarbonyl-3-(2-oxopropyl)-3,4-dihydro-2H-pyran-2-yl]-[(4R)-2-oxo-1,3-dioxolan-4-yl]methoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[(S)-[(2R,3R,4R)-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-6-methoxycarbonyl-3-(2-oxopropyl)-3,4-dihydro-2H-pyran-2-yl]-[(4R)-2-oxo-1,3-dioxolan-4-yl]methoxy]acetic acid
• PubChem CID: 159247292
• Molecular Formula: C27H39N3O14
• Molecular Weight: 629.62 g/mol
• Exact Mass: 629.24
• IUPAC Name: 2-[(S)-[(2R,3R,4R)-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-6-methoxycarbonyl-3-(2-oxopropyl)-3,4-dihydro-2H-pyran-2-yl]-[(4R)-2-oxo-1,3-dioxolan-4-yl]methoxy]acetic acid
• SMILES: COC(=O)C1=C[C@H](N=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)[C@@H](CC(C)=O)[C@H]([C@H](OCC(=O)O)[C@H]2COC(=O)O2)O1
• InChI: InChI=1S/C27H39N3O14/c1-13(31)9-14-15(28-22(29-23(35)43-26(2,3)4)30-24(36)44-27(5,6)7)10-16(21(34)38-8)41-19(14)20(39-12-18(32)33)17-11-40-25(37)42-17/h10,14-15,17,19-20H,9,11-12H2,1-8H3,(H,32,33)(H2,28,29,30,35,36)/t14-,15+,17-,19-,20-/m1/s1
• InChIKey: ABYAPZIEDVHKJN-DQIJQRSUSA-N
• XLogP: 1.82
• TPSA: 223.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.62
LogP ≤ 5	1.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', '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 2-[(S)-[(2R,3R,4R)-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-6-methoxycarbonyl-3-(2-oxopropyl)-3,4-dihydro-2H-pyran-2-yl]-[(4R)-2-oxo-1,3-dioxolan-4-yl]methoxy]acetic acid?

The IUPAC name of 2-[(S)-[(2R,3R,4R)-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-6-methoxycarbonyl-3-(2-oxopropyl)-3,4-dihydro-2H-pyran-2-yl]-[(4R)-2-oxo-1,3-dioxolan-4-yl]methoxy]acetic acid (CID 159247292) is 2-[(S)-[(2R,3R,4R)-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-6-methoxycarbonyl-3-(2-oxopropyl)-3,4-dihydro-2H-pyran-2-yl]-[(4R)-2-oxo-1,3-dioxolan-4-yl]methoxy]acetic acid.

What is the SMILES notation for 2-[(S)-[(2R,3R,4R)-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-6-methoxycarbonyl-3-(2-oxopropyl)-3,4-dihydro-2H-pyran-2-yl]-[(4R)-2-oxo-1,3-dioxolan-4-yl]methoxy]acetic acid?

The canonical SMILES for 2-[(S)-[(2R,3R,4R)-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-6-methoxycarbonyl-3-(2-oxopropyl)-3,4-dihydro-2H-pyran-2-yl]-[(4R)-2-oxo-1,3-dioxolan-4-yl]methoxy]acetic acid is COC(=O)C1=C[C@H](N=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)[C@@H](CC(C)=O)[C@H]([C@H](OCC(=O)O)[C@H]2COC(=O)O2)O1.

What is the InChIKey of 2-[(S)-[(2R,3R,4R)-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-6-methoxycarbonyl-3-(2-oxopropyl)-3,4-dihydro-2H-pyran-2-yl]-[(4R)-2-oxo-1,3-dioxolan-4-yl]methoxy]acetic acid?

The InChIKey is ABYAPZIEDVHKJN-DQIJQRSUSA-N. The full InChI is InChI=1S/C27H39N3O14/c1-13(31)9-14-15(28-22(29-23(35)43-26(2,3)4)30-24(36)44-27(5,6)7)10-16(21(34)38-8)41-19(14)20(39-12-18(32)33)17-11-40-25(37)42-17/h10,14-15,17,19-20H,9,11-12H2,1-8H3,(H,32,33)(H2,28,29,30,35,36)/t14-,15+,17-,19-,20-/m1/s1.

What are the key properties of 2-[(S)-[(2R,3R,4R)-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-6-methoxycarbonyl-3-(2-oxopropyl)-3,4-dihydro-2H-pyran-2-yl]-[(4R)-2-oxo-1,3-dioxolan-4-yl]methoxy]acetic acid?

2-[(S)-[(2R,3R,4R)-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-6-methoxycarbonyl-3-(2-oxopropyl)-3,4-dihydro-2H-pyran-2-yl]-[(4R)-2-oxo-1,3-dioxolan-4-yl]methoxy]acetic acid has a molecular weight of 629.62 g/mol, XLogP of 1.82, 9 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(S)-[(2R,3R,4R)-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-6-methoxycarbonyl-3-(2-oxopropyl)-3,4-dihydro-2H-pyran-2-yl]-[(4R)-2-oxo-1,3-dioxolan-4-yl]methoxy]acetic acid is sourced from PubChem (CID 159247292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).