tert-butyl N-[2-[[5-[4-hydroxy-1-[(4-methoxyphenyl)carbamoylamino]butyl]pyridine-2-carbonyl]amino]phenyl]carbamate

C29H35N5O6 — CID 68553924

IUPACtert-butyl N-[2-[[5-[4-hydroxy-1-[(4-methoxyphenyl)carbamoylamino]butyl]pyridine-2-carbonyl]amino]phenyl]carbamate
SMILESCOc1ccc(NC(=O)NC(CCCO)c2ccc(C(=O)Nc3ccccc3NC(=O)OC(C)(C)C)nc2)cc1
InChIInChI=1S/C29H35N5O6/c1-29(2,3)40-28(38)34-24-9-6-5-8-23(24)32-26(36)25-16-11-19(18-30-25)22(10-7-17-35)33-27(37)31-20-12-14-21(39-4)15-13-20/h5-6,8-9,11-16,18,22,35H,7,10,17H2,1-4H3,(H,32,36)(H,34,38)(H2,31,33,37)
InChIKeyWPCKVTMPZFBSCF-UHFFFAOYSA-N
MW549.63 g/mol
LogP5.32
Rot. Bonds10

About tert-butyl N-[2-[[5-[4-hydroxy-1-[(4-methoxyphenyl)carbamoylamino]butyl]pyridine-2-carbonyl]amino]phenyl]carbamate

tert-butyl N-[2-[[5-[4-hydroxy-1-[(4-methoxyphenyl)carbamoylamino]butyl]pyridine-2-carbonyl]amino]phenyl]carbamate (PubChem CID 68553924) has the molecular formula C29H35N5O6 and a molecular weight of 549.63 g/mol. Its IUPAC name is tert-butyl N-[2-[[5-[4-hydroxy-1-[(4-methoxyphenyl)carbamoylamino]butyl]pyridine-2-carbonyl]amino]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[5-[4-hydroxy-1-[(4-methoxyphenyl)carbamoylamino]butyl]pyridine-2-carbonyl]amino]phenyl]carbamate
PubChem CID68553924
Molecular FormulaC29H35N5O6
Molecular Weight549.63 g/mol
Exact Mass549.26
IUPAC Nametert-butyl N-[2-[[5-[4-hydroxy-1-[(4-methoxyphenyl)carbamoylamino]butyl]pyridine-2-carbonyl]amino]phenyl]carbamate
SMILESCOc1ccc(NC(=O)NC(CCCO)c2ccc(C(=O)Nc3ccccc3NC(=O)OC(C)(C)C)nc2)cc1
InChIInChI=1S/C29H35N5O6/c1-29(2,3)40-28(38)34-24-9-6-5-8-23(24)32-26(36)25-16-11-19(18-30-25)22(10-7-17-35)33-27(37)31-20-12-14-21(39-4)15-13-20/h5-6,8-9,11-16,18,22,35H,7,10,17H2,1-4H3,(H,32,36)(H,34,38)(H2,31,33,37)
InChIKeyWPCKVTMPZFBSCF-UHFFFAOYSA-N
XLogP5.32
TPSA150.91 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.63
LogP ≤ 55.32
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[2-[[5-[4-hydroxy-1-[(4-methoxyphenyl)carbamoylamino]butyl]pyridine-2-carbonyl]amino]phenyl]carbamate with MolForge

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Related Compounds

Hydroxyethylamine-based inhibitor 16d
CID 6539270
(2S)-N-{2-[(4-methoxyphenyl)amino]ethyl}-2-[(3-methylphenyl)formamido]-3-(pyridin-3-yl)propanamide
CID 23648324
(2S)-N-{2-[(4-methoxyphenyl)amino]ethyl}-2-[(3-methylphenyl)formamido]-3-(pyridin-4-yl)propanamide
CID 23648325
Hydroxyethylamine-based inhibitor 17d
CID 6539271
N-[(2S)-1-[2-(4-methoxyanilino)ethylamino]-4-methyl-1-oxopentan-2-yl]-5-propan-2-ylpyridine-2-carboxamide
CID 10960899
N-[(1S)-2-[2-(4-methoxyanilino)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-3-methylbenzamide
CID 44404573
[(1R)-1-[[(2S)-2-[[(2S)-2-[(5-fluoropyridine-2-carbonyl)amino]-3-(4-methoxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-2-(4-methoxyphenyl)ethyl]boronic acid
CID 46946264
[(1R)-2-(4-methoxyphenyl)-1-[[(2S)-2-[[(2S)-3-(4-methoxyphenyl)-2-[(3-methylpyridine-2-carbonyl)amino]propanoyl]amino]-3-methylbutanoyl]amino]ethyl]boronic acid
CID 52941453
[(1R)-2-(4-methoxyphenyl)-1-[[(2S)-2-[[(2S)-3-(4-methoxyphenyl)-2-(pyridine-2-carbonylamino)propanoyl]amino]propanoyl]amino]ethyl]boronic acid
CID 52942579
[(1R)-2-(4-methoxyphenyl)-1-[[(2S)-2-[[(2S)-3-(4-methoxyphenyl)-2-(pyridine-2-carbonylamino)propanoyl]amino]-3-methylbutanoyl]amino]ethyl]boronic acid
CID 52942681
[(1R)-2-(4-methoxyphenyl)-1-[[(2S)-2-[[(2S)-3-(4-methoxyphenyl)-2-[(4-methylpyridine-2-carbonyl)amino]propanoyl]amino]-3-methylbutanoyl]amino]ethyl]boronic acid
CID 52943872
[(1R)-2-(4-methoxyphenyl)-1-[[(2S)-2-[[(2S)-3-(4-methoxyphenyl)-2-[(5-methylpyridine-2-carbonyl)amino]propanoyl]amino]-3-methylbutanoyl]amino]ethyl]boronic acid
CID 52947537

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[5-[4-hydroxy-1-[(4-methoxyphenyl)carbamoylamino]butyl]pyridine-2-carbonyl]amino]phenyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[5-[4-hydroxy-1-[(4-methoxyphenyl)carbamoylamino]butyl]pyridine-2-carbonyl]amino]phenyl]carbamate (CID 68553924) is tert-butyl N-[2-[[5-[4-hydroxy-1-[(4-methoxyphenyl)carbamoylamino]butyl]pyridine-2-carbonyl]amino]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[5-[4-hydroxy-1-[(4-methoxyphenyl)carbamoylamino]butyl]pyridine-2-carbonyl]amino]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[5-[4-hydroxy-1-[(4-methoxyphenyl)carbamoylamino]butyl]pyridine-2-carbonyl]amino]phenyl]carbamate is COc1ccc(NC(=O)NC(CCCO)c2ccc(C(=O)Nc3ccccc3NC(=O)OC(C)(C)C)nc2)cc1.
What is the InChIKey of tert-butyl N-[2-[[5-[4-hydroxy-1-[(4-methoxyphenyl)carbamoylamino]butyl]pyridine-2-carbonyl]amino]phenyl]carbamate?
The InChIKey is WPCKVTMPZFBSCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N5O6/c1-29(2,3)40-28(38)34-24-9-6-5-8-23(24)32-26(36)25-16-11-19(18-30-25)22(10-7-17-35)33-27(37)31-20-12-14-21(39-4)15-13-20/h5-6,8-9,11-16,18,22,35H,7,10,17H2,1-4H3,(H,32,36)(H,34,38)(H2,31,33,37).
What are the key properties of tert-butyl N-[2-[[5-[4-hydroxy-1-[(4-methoxyphenyl)carbamoylamino]butyl]pyridine-2-carbonyl]amino]phenyl]carbamate?
tert-butyl N-[2-[[5-[4-hydroxy-1-[(4-methoxyphenyl)carbamoylamino]butyl]pyridine-2-carbonyl]amino]phenyl]carbamate has a molecular weight of 549.63 g/mol, XLogP of 5.32, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[5-[4-hydroxy-1-[(4-methoxyphenyl)carbamoylamino]butyl]pyridine-2-carbonyl]amino]phenyl]carbamate is sourced from PubChem (CID 68553924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).