tert-butyl-[4-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-4-(6-formyl-3-pyridinyl)-N,2-dimethylanilino]cyclohexyl]carbamic acid

C34H43N5O5 — CID 118247582

IUPACtert-butyl-[4-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-4-(6-formyl-3-pyridinyl)-N,2-dimethylanilino]cyclohexyl]carbamic acid
SMILESCc1cc(C)c(CNC(=O)c2c(-c3ccc(C=O)nc3)ccc(N(C)C3CCC(N(C(=O)O)C(C)(C)C)CC3)c2C)c(=O)[nH]1
InChIInChI=1S/C34H43N5O5/c1-20-16-21(2)37-31(41)28(20)18-36-32(42)30-22(3)29(15-14-27(30)23-8-9-24(19-40)35-17-23)38(7)25-10-12-26(13-11-25)39(33(43)44)34(4,5)6/h8-9,14-17,19,25-26H,10-13,18H2,1-7H3,(H,36,42)(H,37,41)(H,43,44)
InChIKeyHSLNIXCMJKLIMQ-UHFFFAOYSA-N
MW601.75 g/mol
LogP5.63
Rot. Bonds8

About tert-butyl-[4-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-4-(6-formyl-3-pyridinyl)-N,2-dimethylanilino]cyclohexyl]carbamic acid

tert-butyl-[4-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-4-(6-formyl-3-pyridinyl)-N,2-dimethylanilino]cyclohexyl]carbamic acid (PubChem CID 118247582) has the molecular formula C34H43N5O5 and a molecular weight of 601.75 g/mol. Its IUPAC name is tert-butyl-[4-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-4-(6-formyl-3-pyridinyl)-N,2-dimethylanilino]cyclohexyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[4-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-4-(6-formyl-3-pyridinyl)-N,2-dimethylanilino]cyclohexyl]carbamic acid
PubChem CID118247582
Molecular FormulaC34H43N5O5
Molecular Weight601.75 g/mol
Exact Mass601.33
IUPAC Nametert-butyl-[4-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-4-(6-formyl-3-pyridinyl)-N,2-dimethylanilino]cyclohexyl]carbamic acid
SMILESCc1cc(C)c(CNC(=O)c2c(-c3ccc(C=O)nc3)ccc(N(C)C3CCC(N(C(=O)O)C(C)(C)C)CC3)c2C)c(=O)[nH]1
InChIInChI=1S/C34H43N5O5/c1-20-16-21(2)37-31(41)28(20)18-36-32(42)30-22(3)29(15-14-27(30)23-8-9-24(19-40)35-17-23)38(7)25-10-12-26(13-11-25)39(33(43)44)34(4,5)6/h8-9,14-17,19,25-26H,10-13,18H2,1-7H3,(H,36,42)(H,37,41)(H,43,44)
InChIKeyHSLNIXCMJKLIMQ-UHFFFAOYSA-N
XLogP5.63
TPSA135.70 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.75
LogP ≤ 55.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[4-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-4-(6-formyl-3-pyridinyl)-N,2-dimethylanilino]cyclohexyl]carbamic acid?
The IUPAC name of tert-butyl-[4-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-4-(6-formyl-3-pyridinyl)-N,2-dimethylanilino]cyclohexyl]carbamic acid (CID 118247582) is tert-butyl-[4-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-4-(6-formyl-3-pyridinyl)-N,2-dimethylanilino]cyclohexyl]carbamic acid.
What is the SMILES notation for tert-butyl-[4-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-4-(6-formyl-3-pyridinyl)-N,2-dimethylanilino]cyclohexyl]carbamic acid?
The canonical SMILES for tert-butyl-[4-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-4-(6-formyl-3-pyridinyl)-N,2-dimethylanilino]cyclohexyl]carbamic acid is Cc1cc(C)c(CNC(=O)c2c(-c3ccc(C=O)nc3)ccc(N(C)C3CCC(N(C(=O)O)C(C)(C)C)CC3)c2C)c(=O)[nH]1.
What is the InChIKey of tert-butyl-[4-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-4-(6-formyl-3-pyridinyl)-N,2-dimethylanilino]cyclohexyl]carbamic acid?
The InChIKey is HSLNIXCMJKLIMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43N5O5/c1-20-16-21(2)37-31(41)28(20)18-36-32(42)30-22(3)29(15-14-27(30)23-8-9-24(19-40)35-17-23)38(7)25-10-12-26(13-11-25)39(33(43)44)34(4,5)6/h8-9,14-17,19,25-26H,10-13,18H2,1-7H3,(H,36,42)(H,37,41)(H,43,44).
What are the key properties of tert-butyl-[4-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-4-(6-formyl-3-pyridinyl)-N,2-dimethylanilino]cyclohexyl]carbamic acid?
tert-butyl-[4-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-4-(6-formyl-3-pyridinyl)-N,2-dimethylanilino]cyclohexyl]carbamic acid has a molecular weight of 601.75 g/mol, XLogP of 5.63, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[4-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-4-(6-formyl-3-pyridinyl)-N,2-dimethylanilino]cyclohexyl]carbamic acid is sourced from PubChem (CID 118247582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).