[4-amino-7-[carboxy-[(2-methylpropan-2-yl)oxy]amino]-4-[3-[carboxy-[(2-methylpropan-2-yl)oxy]amino]propyl]heptyl]-[(2-methylpropan-2-yl)oxy]carbamic acid

C25H50N4O9 — CID 91503387

IUPAC[4-amino-7-[carboxy-[(2-methylpropan-2-yl)oxy]amino]-4-[3-[carboxy-[(2-methylpropan-2-yl)oxy]amino]propyl]heptyl]-[(2-methylpropan-2-yl)oxy]carbamic acid
SMILESCC(C)(C)ON(CCCC(N)(CCCN(OC(C)(C)C)C(=O)O)CCCN(OC(C)(C)C)C(=O)O)C(=O)O
InChIInChI=1S/C25H50N4O9/c1-22(2,3)36-27(19(30)31)16-10-13-25(26,14-11-17-28(20(32)33)37-23(4,5)6)15-12-18-29(21(34)35)38-24(7,8)9/h10-18,26H2,1-9H3,(H,30,31)(H,32,33)(H,34,35)
InChIKeyHBCWYUBOPMBRNQ-UHFFFAOYSA-N
MW550.69 g/mol
LogP5.15
Rot. Bonds15

About [4-amino-7-[carboxy-[(2-methylpropan-2-yl)oxy]amino]-4-[3-[carboxy-[(2-methylpropan-2-yl)oxy]amino]propyl]heptyl]-[(2-methylpropan-2-yl)oxy]carbamic acid

[4-amino-7-[carboxy-[(2-methylpropan-2-yl)oxy]amino]-4-[3-[carboxy-[(2-methylpropan-2-yl)oxy]amino]propyl]heptyl]-[(2-methylpropan-2-yl)oxy]carbamic acid (PubChem CID 91503387) has the molecular formula C25H50N4O9 and a molecular weight of 550.69 g/mol. Its IUPAC name is [4-amino-7-[carboxy-[(2-methylpropan-2-yl)oxy]amino]-4-[3-[carboxy-[(2-methylpropan-2-yl)oxy]amino]propyl]heptyl]-[(2-methylpropan-2-yl)oxy]carbamic acid.

Molecular Properties

Compound Name[4-amino-7-[carboxy-[(2-methylpropan-2-yl)oxy]amino]-4-[3-[carboxy-[(2-methylpropan-2-yl)oxy]amino]propyl]heptyl]-[(2-methylpropan-2-yl)oxy]carbamic acid
PubChem CID91503387
Molecular FormulaC25H50N4O9
Molecular Weight550.69 g/mol
Exact Mass550.36
IUPAC Name[4-amino-7-[carboxy-[(2-methylpropan-2-yl)oxy]amino]-4-[3-[carboxy-[(2-methylpropan-2-yl)oxy]amino]propyl]heptyl]-[(2-methylpropan-2-yl)oxy]carbamic acid
SMILESCC(C)(C)ON(CCCC(N)(CCCN(OC(C)(C)C)C(=O)O)CCCN(OC(C)(C)C)C(=O)O)C(=O)O
InChIInChI=1S/C25H50N4O9/c1-22(2,3)36-27(19(30)31)16-10-13-25(26,14-11-17-28(20(32)33)37-23(4,5)6)15-12-18-29(21(34)35)38-24(7,8)9/h10-18,26H2,1-9H3,(H,30,31)(H,32,33)(H,34,35)
InChIKeyHBCWYUBOPMBRNQ-UHFFFAOYSA-N
XLogP5.15
TPSA175.33 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.69
LogP ≤ 55.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [4-amino-7-[carboxy-[(2-methylpropan-2-yl)oxy]amino]-4-[3-[carboxy-[(2-methylpropan-2-yl)oxy]amino]propyl]heptyl]-[(2-methylpropan-2-yl)oxy]carbamic acid with MolForge

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Related Compounds

11-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]undecyl-[(2-methylpropan-2-yl)oxy]carbamic acid
CID 21087730
methyl hydrogen carbonate;9-octylheptadecan-9-amine
CID 173070784
2-[(2-methylpropan-2-yl)oxy-propanoylamino]acetic acid
CID 87737931
3-[formyl-[(2-methylpropan-2-yl)oxy]amino]propanoic acid
CID 21306999
5-butylnonan-5-amine;phosphoric acid
CID 88962478
(E)-but-2-enedioic acid;4-propylheptan-4-amine
CID 162334092
butyl(dodecanoyloxy)carbamic acid
CID 54414484
acetic acid;3-amino-3-(2-hydroxyethyl)pentane-1,5-diol
CID 173173099
2,7-diamino-2,7-dimethyloctanedioic acid
CID 18936054
4-amino-4-methylpentanoic acid
CID 158438218
2,7-diamino-2,7-bis[(2-methylpropan-2-yl)oxycarbonyl]octanedioic acid
CID 154136395
methyl 2-amino-2-methyl-5-[methyl-[(2-methylcyclopropyl)methyl]amino]pentanoate
CID 63865741

Frequently Asked Questions

What is the IUPAC name of [4-amino-7-[carboxy-[(2-methylpropan-2-yl)oxy]amino]-4-[3-[carboxy-[(2-methylpropan-2-yl)oxy]amino]propyl]heptyl]-[(2-methylpropan-2-yl)oxy]carbamic acid?
The IUPAC name of [4-amino-7-[carboxy-[(2-methylpropan-2-yl)oxy]amino]-4-[3-[carboxy-[(2-methylpropan-2-yl)oxy]amino]propyl]heptyl]-[(2-methylpropan-2-yl)oxy]carbamic acid (CID 91503387) is [4-amino-7-[carboxy-[(2-methylpropan-2-yl)oxy]amino]-4-[3-[carboxy-[(2-methylpropan-2-yl)oxy]amino]propyl]heptyl]-[(2-methylpropan-2-yl)oxy]carbamic acid.
What is the SMILES notation for [4-amino-7-[carboxy-[(2-methylpropan-2-yl)oxy]amino]-4-[3-[carboxy-[(2-methylpropan-2-yl)oxy]amino]propyl]heptyl]-[(2-methylpropan-2-yl)oxy]carbamic acid?
The canonical SMILES for [4-amino-7-[carboxy-[(2-methylpropan-2-yl)oxy]amino]-4-[3-[carboxy-[(2-methylpropan-2-yl)oxy]amino]propyl]heptyl]-[(2-methylpropan-2-yl)oxy]carbamic acid is CC(C)(C)ON(CCCC(N)(CCCN(OC(C)(C)C)C(=O)O)CCCN(OC(C)(C)C)C(=O)O)C(=O)O.
What is the InChIKey of [4-amino-7-[carboxy-[(2-methylpropan-2-yl)oxy]amino]-4-[3-[carboxy-[(2-methylpropan-2-yl)oxy]amino]propyl]heptyl]-[(2-methylpropan-2-yl)oxy]carbamic acid?
The InChIKey is HBCWYUBOPMBRNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H50N4O9/c1-22(2,3)36-27(19(30)31)16-10-13-25(26,14-11-17-28(20(32)33)37-23(4,5)6)15-12-18-29(21(34)35)38-24(7,8)9/h10-18,26H2,1-9H3,(H,30,31)(H,32,33)(H,34,35).
What are the key properties of [4-amino-7-[carboxy-[(2-methylpropan-2-yl)oxy]amino]-4-[3-[carboxy-[(2-methylpropan-2-yl)oxy]amino]propyl]heptyl]-[(2-methylpropan-2-yl)oxy]carbamic acid?
[4-amino-7-[carboxy-[(2-methylpropan-2-yl)oxy]amino]-4-[3-[carboxy-[(2-methylpropan-2-yl)oxy]amino]propyl]heptyl]-[(2-methylpropan-2-yl)oxy]carbamic acid has a molecular weight of 550.69 g/mol, XLogP of 5.15, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-7-[carboxy-[(2-methylpropan-2-yl)oxy]amino]-4-[3-[carboxy-[(2-methylpropan-2-yl)oxy]amino]propyl]heptyl]-[(2-methylpropan-2-yl)oxy]carbamic acid is sourced from PubChem (CID 91503387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).