[6-[bis(2-aminoacetyl)carbamoyloxy]-5-(2-methylpropoxy)-3-pyridinyl] N,N-bis(2-aminoacetyl)carbamate

C19H27N7O9 — CID 67690973

IUPAC[6-[bis(2-aminoacetyl)carbamoyloxy]-5-(2-methylpropoxy)-3-pyridinyl] N,N-bis(2-aminoacetyl)carbamate
SMILESCC(C)COc1cc(OC(=O)N(C(=O)CN)C(=O)CN)cnc1OC(=O)N(C(=O)CN)C(=O)CN
InChIInChI=1S/C19H27N7O9/c1-10(2)9-33-12-3-11(34-18(31)25(13(27)4-20)14(28)5-21)8-24-17(12)35-19(32)26(15(29)6-22)16(30)7-23/h3,8,10H,4-7,9,20-23H2,1-2H3
InChIKeyUVTHFMYKVLVHCH-UHFFFAOYSA-N
MW497.47 g/mol
LogP-2.34
Rot. Bonds9

About [6-[bis(2-aminoacetyl)carbamoyloxy]-5-(2-methylpropoxy)-3-pyridinyl] N,N-bis(2-aminoacetyl)carbamate

[6-[bis(2-aminoacetyl)carbamoyloxy]-5-(2-methylpropoxy)-3-pyridinyl] N,N-bis(2-aminoacetyl)carbamate (PubChem CID 67690973) has the molecular formula C19H27N7O9 and a molecular weight of 497.47 g/mol. Its IUPAC name is [6-[bis(2-aminoacetyl)carbamoyloxy]-5-(2-methylpropoxy)-3-pyridinyl] N,N-bis(2-aminoacetyl)carbamate.

Molecular Properties

Compound Name[6-[bis(2-aminoacetyl)carbamoyloxy]-5-(2-methylpropoxy)-3-pyridinyl] N,N-bis(2-aminoacetyl)carbamate
PubChem CID67690973
Molecular FormulaC19H27N7O9
Molecular Weight497.47 g/mol
Exact Mass497.19
IUPAC Name[6-[bis(2-aminoacetyl)carbamoyloxy]-5-(2-methylpropoxy)-3-pyridinyl] N,N-bis(2-aminoacetyl)carbamate
SMILESCC(C)COc1cc(OC(=O)N(C(=O)CN)C(=O)CN)cnc1OC(=O)N(C(=O)CN)C(=O)CN
InChIInChI=1S/C19H27N7O9/c1-10(2)9-33-12-3-11(34-18(31)25(13(27)4-20)14(28)5-21)8-24-17(12)35-19(32)26(15(29)6-22)16(30)7-23/h3,8,10H,4-7,9,20-23H2,1-2H3
InChIKeyUVTHFMYKVLVHCH-UHFFFAOYSA-N
XLogP-2.34
TPSA253.56 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.47
LogP ≤ 5-2.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

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Frequently Asked Questions

What is the IUPAC name of [6-[bis(2-aminoacetyl)carbamoyloxy]-5-(2-methylpropoxy)-3-pyridinyl] N,N-bis(2-aminoacetyl)carbamate?
The IUPAC name of [6-[bis(2-aminoacetyl)carbamoyloxy]-5-(2-methylpropoxy)-3-pyridinyl] N,N-bis(2-aminoacetyl)carbamate (CID 67690973) is [6-[bis(2-aminoacetyl)carbamoyloxy]-5-(2-methylpropoxy)-3-pyridinyl] N,N-bis(2-aminoacetyl)carbamate.
What is the SMILES notation for [6-[bis(2-aminoacetyl)carbamoyloxy]-5-(2-methylpropoxy)-3-pyridinyl] N,N-bis(2-aminoacetyl)carbamate?
The canonical SMILES for [6-[bis(2-aminoacetyl)carbamoyloxy]-5-(2-methylpropoxy)-3-pyridinyl] N,N-bis(2-aminoacetyl)carbamate is CC(C)COc1cc(OC(=O)N(C(=O)CN)C(=O)CN)cnc1OC(=O)N(C(=O)CN)C(=O)CN.
What is the InChIKey of [6-[bis(2-aminoacetyl)carbamoyloxy]-5-(2-methylpropoxy)-3-pyridinyl] N,N-bis(2-aminoacetyl)carbamate?
The InChIKey is UVTHFMYKVLVHCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N7O9/c1-10(2)9-33-12-3-11(34-18(31)25(13(27)4-20)14(28)5-21)8-24-17(12)35-19(32)26(15(29)6-22)16(30)7-23/h3,8,10H,4-7,9,20-23H2,1-2H3.
What are the key properties of [6-[bis(2-aminoacetyl)carbamoyloxy]-5-(2-methylpropoxy)-3-pyridinyl] N,N-bis(2-aminoacetyl)carbamate?
[6-[bis(2-aminoacetyl)carbamoyloxy]-5-(2-methylpropoxy)-3-pyridinyl] N,N-bis(2-aminoacetyl)carbamate has a molecular weight of 497.47 g/mol, XLogP of -2.34, 9 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[bis(2-aminoacetyl)carbamoyloxy]-5-(2-methylpropoxy)-3-pyridinyl] N,N-bis(2-aminoacetyl)carbamate is sourced from PubChem (CID 67690973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).