tert-butyl N-[3-methyl-1-oxo-1-[[6-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-3-pyridinyl]amino]butan-2-yl]carbamate

C30H35N3O5 — CID 69017055

IUPACtert-butyl N-[3-methyl-1-oxo-1-[[6-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-3-pyridinyl]amino]butan-2-yl]carbamate
SMILESCC(C)C(NC(=O)OC(C)(C)C)C(=O)Nc1ccc(Oc2ccc3c(c2)CC[C@@H](c2ccccc2)O3)nc1
InChIInChI=1S/C30H35N3O5/c1-19(2)27(33-29(35)38-30(3,4)5)28(34)32-22-12-16-26(31-18-22)36-23-13-15-25-21(17-23)11-14-24(37-25)20-9-7-6-8-10-20/h6-10,12-13,15-19,24,27H,11,14H2,1-5H3,(H,32,34)(H,33,35)/t24-,27?/m0/s1
InChIKeyDTNIOAYHINWROM-BXXZMZEQSA-N
MW517.63 g/mol
LogP6.43
Rot. Bonds7

About tert-butyl N-[3-methyl-1-oxo-1-[[6-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-3-pyridinyl]amino]butan-2-yl]carbamate

tert-butyl N-[3-methyl-1-oxo-1-[[6-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-3-pyridinyl]amino]butan-2-yl]carbamate (PubChem CID 69017055) has the molecular formula C30H35N3O5 and a molecular weight of 517.63 g/mol. Its IUPAC name is tert-butyl N-[3-methyl-1-oxo-1-[[6-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-3-pyridinyl]amino]butan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-methyl-1-oxo-1-[[6-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-3-pyridinyl]amino]butan-2-yl]carbamate
PubChem CID69017055
Molecular FormulaC30H35N3O5
Molecular Weight517.63 g/mol
Exact Mass517.26
IUPAC Nametert-butyl N-[3-methyl-1-oxo-1-[[6-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-3-pyridinyl]amino]butan-2-yl]carbamate
SMILESCC(C)C(NC(=O)OC(C)(C)C)C(=O)Nc1ccc(Oc2ccc3c(c2)CC[C@@H](c2ccccc2)O3)nc1
InChIInChI=1S/C30H35N3O5/c1-19(2)27(33-29(35)38-30(3,4)5)28(34)32-22-12-16-26(31-18-22)36-23-13-15-25-21(17-23)11-14-24(37-25)20-9-7-6-8-10-20/h6-10,12-13,15-19,24,27H,11,14H2,1-5H3,(H,32,34)(H,33,35)/t24-,27?/m0/s1
InChIKeyDTNIOAYHINWROM-BXXZMZEQSA-N
XLogP6.43
TPSA98.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.63
LogP ≤ 56.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[3-methyl-1-oxo-1-[[6-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-3-pyridinyl]amino]butan-2-yl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

2-amino-3-methyl-N-[6-[[(2R)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-3-pyridinyl]butanamide;hydrochloride
CID 69015094
(4S)-4-amino-5-oxo-5-[[6-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-3-pyridinyl]amino]pentanoic acid
CID 69016616
(3S)-4-[(2-methylpropan-2-yl)oxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[[6-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-3-pyridinyl]imino]butanoic acid
CID 69016396
2-methyl-1-[6-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-3-pyridinyl]guanidine
CID 69015492
(2S)-2-amino-5-oxo-5-[[6-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-3-pyridinyl]amino]pentanoic acid
CID 69015839
2-acetamido-N-[6-[(4-oxo-2-phenyl-2,3-dihydrochromen-6-yl)oxy]-3-pyridinyl]acetamide
CID 69017752
methyl 3,3-dimethyl-2-[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazole-5-carbonyl]amino]butanoate
CID 71292746
tert-butyl N-[(2S)-1-anilino-3-methyl-1-oxobutan-2-yl]carbamate
CID 14440793
tert-butyl N-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-methyl-1-oxobutan-2-yl]carbamate
CID 110677956
tert-butyl N-[(2R)-3-(cyclohexylmethylsulfanyl)-1-oxo-1-[(6-phenoxy-3-pyridinyl)amino]propan-2-yl]carbamate
CID 58783521
2-chloro-N-[6-[(2-phenyl-2,3-dihydro-1,4-benzoxathiin-6-yl)oxy]-3-pyridinyl]acetamide
CID 69016760
methyl 2-[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methylamino]acetate
CID 71292735

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-methyl-1-oxo-1-[[6-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-3-pyridinyl]amino]butan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[3-methyl-1-oxo-1-[[6-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-3-pyridinyl]amino]butan-2-yl]carbamate (CID 69017055) is tert-butyl N-[3-methyl-1-oxo-1-[[6-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-3-pyridinyl]amino]butan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[3-methyl-1-oxo-1-[[6-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-3-pyridinyl]amino]butan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[3-methyl-1-oxo-1-[[6-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-3-pyridinyl]amino]butan-2-yl]carbamate is CC(C)C(NC(=O)OC(C)(C)C)C(=O)Nc1ccc(Oc2ccc3c(c2)CC[C@@H](c2ccccc2)O3)nc1.
What is the InChIKey of tert-butyl N-[3-methyl-1-oxo-1-[[6-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-3-pyridinyl]amino]butan-2-yl]carbamate?
The InChIKey is DTNIOAYHINWROM-BXXZMZEQSA-N. The full InChI is InChI=1S/C30H35N3O5/c1-19(2)27(33-29(35)38-30(3,4)5)28(34)32-22-12-16-26(31-18-22)36-23-13-15-25-21(17-23)11-14-24(37-25)20-9-7-6-8-10-20/h6-10,12-13,15-19,24,27H,11,14H2,1-5H3,(H,32,34)(H,33,35)/t24-,27?/m0/s1.
What are the key properties of tert-butyl N-[3-methyl-1-oxo-1-[[6-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-3-pyridinyl]amino]butan-2-yl]carbamate?
tert-butyl N-[3-methyl-1-oxo-1-[[6-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-3-pyridinyl]amino]butan-2-yl]carbamate has a molecular weight of 517.63 g/mol, XLogP of 6.43, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-methyl-1-oxo-1-[[6-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-3-pyridinyl]amino]butan-2-yl]carbamate is sourced from PubChem (CID 69017055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).