[(5S)-6-[bis(pyridin-4-ylmethyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]carbamic acid

C24H33N5O5 — CID 118113524

IUPAC[(5S)-6-[bis(pyridin-4-ylmethyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]carbamic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CCCCNC(=O)O)C(=O)N(Cc1ccncc1)Cc1ccncc1
InChIInChI=1S/C24H33N5O5/c1-24(2,3)34-23(33)28-20(6-4-5-11-27-22(31)32)21(30)29(16-18-7-12-25-13-8-18)17-19-9-14-26-15-10-19/h7-10,12-15,20,27H,4-6,11,16-17H2,1-3H3,(H,28,33)(H,31,32)/t20-/m0/s1
InChIKeyKOXURWVBVXMEMJ-FQEVSTJZSA-N
MW471.56 g/mol
LogP3.34
Rot. Bonds11

About [(5S)-6-[bis(pyridin-4-ylmethyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]carbamic acid

[(5S)-6-[bis(pyridin-4-ylmethyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]carbamic acid (PubChem CID 118113524) has the molecular formula C24H33N5O5 and a molecular weight of 471.56 g/mol. Its IUPAC name is [(5S)-6-[bis(pyridin-4-ylmethyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]carbamic acid.

Molecular Properties

Compound Name[(5S)-6-[bis(pyridin-4-ylmethyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]carbamic acid
PubChem CID118113524
Molecular FormulaC24H33N5O5
Molecular Weight471.56 g/mol
Exact Mass471.25
IUPAC Name[(5S)-6-[bis(pyridin-4-ylmethyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]carbamic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CCCCNC(=O)O)C(=O)N(Cc1ccncc1)Cc1ccncc1
InChIInChI=1S/C24H33N5O5/c1-24(2,3)34-23(33)28-20(6-4-5-11-27-22(31)32)21(30)29(16-18-7-12-25-13-8-18)17-19-9-14-26-15-10-19/h7-10,12-15,20,27H,4-6,11,16-17H2,1-3H3,(H,28,33)(H,31,32)/t20-/m0/s1
InChIKeyKOXURWVBVXMEMJ-FQEVSTJZSA-N
XLogP3.34
TPSA133.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.56
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[(5S)-6-[bis(pyridin-4-ylmethyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl] N-benzylcarbamate
CID 123808006
benzyl-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-6-[pyridin-4-ylmethyl(thiophen-2-ylmethyl)amino]hexyl]carbamic acid
CID 175290779
[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-6-[pyridin-4-ylmethyl(thiophen-2-ylmethyl)amino]hexyl] N-benzylcarbamate
CID 123724731
[(5S)-6-[butyl(thiophen-2-ylmethyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]carbamic acid
CID 118113494
benzyl N-[6-[bis(thiophen-3-ylmethyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]carbamate
CID 146235954
benzyl-[6-[bis[[4-(trifluoromethoxy)phenyl]methyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]carbamic acid
CID 175290722
benzyl N-[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-6-[2-thiophen-2-ylethyl(thiophen-2-ylmethyl)amino]hexyl]carbamate
CID 123407482
tert-butyl N-[(5S)-6-[benzyl(2,2-dimethoxyethyl)amino]-5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-oxohexyl]carbamate
CID 138469574
(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;hydrochloride
CID 141497187
[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]carbamic acid
CID 118113449
tert-butyl N-(3-oxo-1-pyridin-4-ylbutan-2-yl)carbamate
CID 22747896
benzyl N-[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[methyl(thiophen-2-ylmethyl)amino]-6-oxohexyl]carbamate
CID 140616780

Frequently Asked Questions

What is the IUPAC name of [(5S)-6-[bis(pyridin-4-ylmethyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]carbamic acid?
The IUPAC name of [(5S)-6-[bis(pyridin-4-ylmethyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]carbamic acid (CID 118113524) is [(5S)-6-[bis(pyridin-4-ylmethyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]carbamic acid.
What is the SMILES notation for [(5S)-6-[bis(pyridin-4-ylmethyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]carbamic acid?
The canonical SMILES for [(5S)-6-[bis(pyridin-4-ylmethyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]carbamic acid is CC(C)(C)OC(=O)N[C@@H](CCCCNC(=O)O)C(=O)N(Cc1ccncc1)Cc1ccncc1.
What is the InChIKey of [(5S)-6-[bis(pyridin-4-ylmethyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]carbamic acid?
The InChIKey is KOXURWVBVXMEMJ-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H33N5O5/c1-24(2,3)34-23(33)28-20(6-4-5-11-27-22(31)32)21(30)29(16-18-7-12-25-13-8-18)17-19-9-14-26-15-10-19/h7-10,12-15,20,27H,4-6,11,16-17H2,1-3H3,(H,28,33)(H,31,32)/t20-/m0/s1.
What are the key properties of [(5S)-6-[bis(pyridin-4-ylmethyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]carbamic acid?
[(5S)-6-[bis(pyridin-4-ylmethyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]carbamic acid has a molecular weight of 471.56 g/mol, XLogP of 3.34, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-6-[bis(pyridin-4-ylmethyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]carbamic acid is sourced from PubChem (CID 118113524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).