[(carboxyamino)-[[2-methyl-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-3-pyridinyl]amino]methyl]carbamic acid

C17H27N5O6 — CID 87394168

IUPAC[(carboxyamino)-[[2-methyl-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-3-pyridinyl]amino]methyl]carbamic acid
SMILESCc1ncc(CCCNC(=O)OC(C)(C)C)cc1NC(NC(=O)O)NC(=O)O
InChIInChI=1S/C17H27N5O6/c1-10-12(20-13(21-14(23)24)22-15(25)26)8-11(9-19-10)6-5-7-18-16(27)28-17(2,3)4/h8-9,13,20-22H,5-7H2,1-4H3,(H,18,27)(H,23,24)(H,25,26)
InChIKeyLODLFZIEGHYHLH-UHFFFAOYSA-N
MW397.43 g/mol
LogP2.08
Rot. Bonds8

About [(carboxyamino)-[[2-methyl-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-3-pyridinyl]amino]methyl]carbamic acid

[(carboxyamino)-[[2-methyl-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-3-pyridinyl]amino]methyl]carbamic acid (PubChem CID 87394168) has the molecular formula C17H27N5O6 and a molecular weight of 397.43 g/mol. Its IUPAC name is [(carboxyamino)-[[2-methyl-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-3-pyridinyl]amino]methyl]carbamic acid.

Molecular Properties

Compound Name[(carboxyamino)-[[2-methyl-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-3-pyridinyl]amino]methyl]carbamic acid
PubChem CID87394168
Molecular FormulaC17H27N5O6
Molecular Weight397.43 g/mol
Exact Mass397.20
IUPAC Name[(carboxyamino)-[[2-methyl-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-3-pyridinyl]amino]methyl]carbamic acid
SMILESCc1ncc(CCCNC(=O)OC(C)(C)C)cc1NC(NC(=O)O)NC(=O)O
InChIInChI=1S/C17H27N5O6/c1-10-12(20-13(21-14(23)24)22-15(25)26)8-11(9-19-10)6-5-7-18-16(27)28-17(2,3)4/h8-9,13,20-22H,5-7H2,1-4H3,(H,18,27)(H,23,24)(H,25,26)
InChIKeyLODLFZIEGHYHLH-UHFFFAOYSA-N
XLogP2.08
TPSA161.91 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.43
LogP ≤ 52.08
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[3-[5-[bis(phenylmethoxycarbonylamino)methylamino]-6-methyl-3-pyridinyl]propyl]carbamate
CID 90993374
tert-butyl N-[3-(5-amino-3-pyridinyl)propyl]carbamate
CID 122510246
tert-butyl N-[3-(4-methylphenyl)propyl]carbamate
CID 142219168
tert-butyl N-[3-[2-[3-(hydroxymethyl)phenyl]pyrimidin-5-yl]propyl]carbamate
CID 58289776
tert-butyl N-[3-(4-aminophenyl)propyl]carbamate
CID 39353167
6-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-2-ylcarbamic acid
CID 141446573
tert-butyl N-[3-[2,5-diamino-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl]propyl]carbamate
CID 143983002
[1-(5-bromo-1H-imidazol-2-yl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamic acid
CID 68893984
tert-butyl N-[3-[(4,6-dimethylpyrimidin-2-yl)amino]propyl]carbamate
CID 115611755
tert-butyl N-[2-(6-amino-3-pyridinyl)ethyl]carbamate
CID 86238106
4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]quinoline-2-carboxylic acid
CID 157399195
methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-5-phenylpentanoate
CID 171550382

Frequently Asked Questions

What is the IUPAC name of [(carboxyamino)-[[2-methyl-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-3-pyridinyl]amino]methyl]carbamic acid?
The IUPAC name of [(carboxyamino)-[[2-methyl-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-3-pyridinyl]amino]methyl]carbamic acid (CID 87394168) is [(carboxyamino)-[[2-methyl-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-3-pyridinyl]amino]methyl]carbamic acid.
What is the SMILES notation for [(carboxyamino)-[[2-methyl-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-3-pyridinyl]amino]methyl]carbamic acid?
The canonical SMILES for [(carboxyamino)-[[2-methyl-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-3-pyridinyl]amino]methyl]carbamic acid is Cc1ncc(CCCNC(=O)OC(C)(C)C)cc1NC(NC(=O)O)NC(=O)O.
What is the InChIKey of [(carboxyamino)-[[2-methyl-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-3-pyridinyl]amino]methyl]carbamic acid?
The InChIKey is LODLFZIEGHYHLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N5O6/c1-10-12(20-13(21-14(23)24)22-15(25)26)8-11(9-19-10)6-5-7-18-16(27)28-17(2,3)4/h8-9,13,20-22H,5-7H2,1-4H3,(H,18,27)(H,23,24)(H,25,26).
What are the key properties of [(carboxyamino)-[[2-methyl-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-3-pyridinyl]amino]methyl]carbamic acid?
[(carboxyamino)-[[2-methyl-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-3-pyridinyl]amino]methyl]carbamic acid has a molecular weight of 397.43 g/mol, XLogP of 2.08, 8 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(carboxyamino)-[[2-methyl-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-3-pyridinyl]amino]methyl]carbamic acid is sourced from PubChem (CID 87394168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).