[5-[carboxy-(4-oxo-3-phenylmethoxypyran-2-yl)amino]-4-[1-[carboxy-(4-oxo-3-phenylmethoxypyran-2-yl)amino]propyl]-4-nitroheptan-3-yl]-(4-oxo-3-phenylmethoxypyran-2-yl)carbamic acid

C49H48N4O17 — CID 90999372

IUPAC[5-[carboxy-(4-oxo-3-phenylmethoxypyran-2-yl)amino]-4-[1-[carboxy-(4-oxo-3-phenylmethoxypyran-2-yl)amino]propyl]-4-nitroheptan-3-yl]-(4-oxo-3-phenylmethoxypyran-2-yl)carbamic acid
SMILESCCC(N(C(=O)O)c1occc(=O)c1OCc1ccccc1)C(C(CC)N(C(=O)O)c1occc(=O)c1OCc1ccccc1)(C(CC)N(C(=O)O)c1occc(=O)c1OCc1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C49H48N4O17/c1-4-37(50(46(57)58)43-40(34(54)22-25-65-43)68-28-31-16-10-7-11-17-31)49(53(63)64,38(5-2)51(47(59)60)44-41(35(55)23-26-66-44)69-29-32-18-12-8-13-19-32)39(6-3)52(48(61)62)45-42(36(56)24-27-67-45)70-30-33-20-14-9-15-21-33/h7-27,37-39H,4-6,28-30H2,1-3H3,(H,57,58)(H,59,60)(H,61,62)
InChIKeyKXWGQFHJRANXKG-UHFFFAOYSA-N
MW964.93 g/mol
LogP8.49
Rot. Bonds22

About [5-[carboxy-(4-oxo-3-phenylmethoxypyran-2-yl)amino]-4-[1-[carboxy-(4-oxo-3-phenylmethoxypyran-2-yl)amino]propyl]-4-nitroheptan-3-yl]-(4-oxo-3-phenylmethoxypyran-2-yl)carbamic acid

[5-[carboxy-(4-oxo-3-phenylmethoxypyran-2-yl)amino]-4-[1-[carboxy-(4-oxo-3-phenylmethoxypyran-2-yl)amino]propyl]-4-nitroheptan-3-yl]-(4-oxo-3-phenylmethoxypyran-2-yl)carbamic acid (PubChem CID 90999372) has the molecular formula C49H48N4O17 and a molecular weight of 964.93 g/mol. Its IUPAC name is [5-[carboxy-(4-oxo-3-phenylmethoxypyran-2-yl)amino]-4-[1-[carboxy-(4-oxo-3-phenylmethoxypyran-2-yl)amino]propyl]-4-nitroheptan-3-yl]-(4-oxo-3-phenylmethoxypyran-2-yl)carbamic acid.

Molecular Properties

Compound Name[5-[carboxy-(4-oxo-3-phenylmethoxypyran-2-yl)amino]-4-[1-[carboxy-(4-oxo-3-phenylmethoxypyran-2-yl)amino]propyl]-4-nitroheptan-3-yl]-(4-oxo-3-phenylmethoxypyran-2-yl)carbamic acid
PubChem CID90999372
Molecular FormulaC49H48N4O17
Molecular Weight964.93 g/mol
Exact Mass964.30
IUPAC Name[5-[carboxy-(4-oxo-3-phenylmethoxypyran-2-yl)amino]-4-[1-[carboxy-(4-oxo-3-phenylmethoxypyran-2-yl)amino]propyl]-4-nitroheptan-3-yl]-(4-oxo-3-phenylmethoxypyran-2-yl)carbamic acid
SMILESCCC(N(C(=O)O)c1occc(=O)c1OCc1ccccc1)C(C(CC)N(C(=O)O)c1occc(=O)c1OCc1ccccc1)(C(CC)N(C(=O)O)c1occc(=O)c1OCc1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C49H48N4O17/c1-4-37(50(46(57)58)43-40(34(54)22-25-65-43)68-28-31-16-10-7-11-17-31)49(53(63)64,38(5-2)51(47(59)60)44-41(35(55)23-26-66-44)69-29-32-18-12-8-13-19-32)39(6-3)52(48(61)62)45-42(36(56)24-27-67-45)70-30-33-20-14-9-15-21-33/h7-27,37-39H,4-6,28-30H2,1-3H3,(H,57,58)(H,59,60)(H,61,62)
InChIKeyKXWGQFHJRANXKG-UHFFFAOYSA-N
XLogP8.49
TPSA283.08 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds22
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500964.93
LogP ≤ 58.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-[carboxy-(4-oxo-3-phenylmethoxypyran-2-yl)amino]-4-[1-[carboxy-(4-oxo-3-phenylmethoxypyran-2-yl)amino]propyl]-4-nitroheptan-3-yl]-(4-oxo-3-phenylmethoxypyran-2-yl)carbamic acid?
The IUPAC name of [5-[carboxy-(4-oxo-3-phenylmethoxypyran-2-yl)amino]-4-[1-[carboxy-(4-oxo-3-phenylmethoxypyran-2-yl)amino]propyl]-4-nitroheptan-3-yl]-(4-oxo-3-phenylmethoxypyran-2-yl)carbamic acid (CID 90999372) is [5-[carboxy-(4-oxo-3-phenylmethoxypyran-2-yl)amino]-4-[1-[carboxy-(4-oxo-3-phenylmethoxypyran-2-yl)amino]propyl]-4-nitroheptan-3-yl]-(4-oxo-3-phenylmethoxypyran-2-yl)carbamic acid.
What is the SMILES notation for [5-[carboxy-(4-oxo-3-phenylmethoxypyran-2-yl)amino]-4-[1-[carboxy-(4-oxo-3-phenylmethoxypyran-2-yl)amino]propyl]-4-nitroheptan-3-yl]-(4-oxo-3-phenylmethoxypyran-2-yl)carbamic acid?
The canonical SMILES for [5-[carboxy-(4-oxo-3-phenylmethoxypyran-2-yl)amino]-4-[1-[carboxy-(4-oxo-3-phenylmethoxypyran-2-yl)amino]propyl]-4-nitroheptan-3-yl]-(4-oxo-3-phenylmethoxypyran-2-yl)carbamic acid is CCC(N(C(=O)O)c1occc(=O)c1OCc1ccccc1)C(C(CC)N(C(=O)O)c1occc(=O)c1OCc1ccccc1)(C(CC)N(C(=O)O)c1occc(=O)c1OCc1ccccc1)[N+](=O)[O-].
What is the InChIKey of [5-[carboxy-(4-oxo-3-phenylmethoxypyran-2-yl)amino]-4-[1-[carboxy-(4-oxo-3-phenylmethoxypyran-2-yl)amino]propyl]-4-nitroheptan-3-yl]-(4-oxo-3-phenylmethoxypyran-2-yl)carbamic acid?
The InChIKey is KXWGQFHJRANXKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H48N4O17/c1-4-37(50(46(57)58)43-40(34(54)22-25-65-43)68-28-31-16-10-7-11-17-31)49(53(63)64,38(5-2)51(47(59)60)44-41(35(55)23-26-66-44)69-29-32-18-12-8-13-19-32)39(6-3)52(48(61)62)45-42(36(56)24-27-67-45)70-30-33-20-14-9-15-21-33/h7-27,37-39H,4-6,28-30H2,1-3H3,(H,57,58)(H,59,60)(H,61,62).
What are the key properties of [5-[carboxy-(4-oxo-3-phenylmethoxypyran-2-yl)amino]-4-[1-[carboxy-(4-oxo-3-phenylmethoxypyran-2-yl)amino]propyl]-4-nitroheptan-3-yl]-(4-oxo-3-phenylmethoxypyran-2-yl)carbamic acid?
[5-[carboxy-(4-oxo-3-phenylmethoxypyran-2-yl)amino]-4-[1-[carboxy-(4-oxo-3-phenylmethoxypyran-2-yl)amino]propyl]-4-nitroheptan-3-yl]-(4-oxo-3-phenylmethoxypyran-2-yl)carbamic acid has a molecular weight of 964.93 g/mol, XLogP of 8.49, 22 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[carboxy-(4-oxo-3-phenylmethoxypyran-2-yl)amino]-4-[1-[carboxy-(4-oxo-3-phenylmethoxypyran-2-yl)amino]propyl]-4-nitroheptan-3-yl]-(4-oxo-3-phenylmethoxypyran-2-yl)carbamic acid is sourced from PubChem (CID 90999372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).