tert-butyl 2-[(S)-amino-[2-[(dimethylamino)methyl]-4-[2-(methoxycarbonylamino)-4-pyridinyl]phenoxy]methyl]-2,4-dimethylpentanoate

C28H42N4O5 — CID 140845655

IUPACtert-butyl 2-[(S)-amino-[2-[(dimethylamino)methyl]-4-[2-(methoxycarbonylamino)-4-pyridinyl]phenoxy]methyl]-2,4-dimethylpentanoate
SMILESCOC(=O)Nc1cc(-c2ccc(O[C@H](N)C(C)(CC(C)C)C(=O)OC(C)(C)C)c(CN(C)C)c2)ccn1
InChIInChI=1S/C28H42N4O5/c1-18(2)16-28(6,25(33)37-27(3,4)5)24(29)36-22-11-10-19(14-21(22)17-32(7)8)20-12-13-30-23(15-20)31-26(34)35-9/h10-15,18,24H,16-17,29H2,1-9H3,(H,30,31,34)/t24-,28?/m0/s1
InChIKeySAOUKJKCCOUAGB-ZZDYIDRTSA-N
MW514.67 g/mol
LogP5.05
Rot. Bonds10

About tert-butyl 2-[(S)-amino-[2-[(dimethylamino)methyl]-4-[2-(methoxycarbonylamino)-4-pyridinyl]phenoxy]methyl]-2,4-dimethylpentanoate

tert-butyl 2-[(S)-amino-[2-[(dimethylamino)methyl]-4-[2-(methoxycarbonylamino)-4-pyridinyl]phenoxy]methyl]-2,4-dimethylpentanoate (PubChem CID 140845655) has the molecular formula C28H42N4O5 and a molecular weight of 514.67 g/mol. Its IUPAC name is tert-butyl 2-[(S)-amino-[2-[(dimethylamino)methyl]-4-[2-(methoxycarbonylamino)-4-pyridinyl]phenoxy]methyl]-2,4-dimethylpentanoate.

Molecular Properties

Compound Nametert-butyl 2-[(S)-amino-[2-[(dimethylamino)methyl]-4-[2-(methoxycarbonylamino)-4-pyridinyl]phenoxy]methyl]-2,4-dimethylpentanoate
PubChem CID140845655
Molecular FormulaC28H42N4O5
Molecular Weight514.67 g/mol
Exact Mass514.32
IUPAC Nametert-butyl 2-[(S)-amino-[2-[(dimethylamino)methyl]-4-[2-(methoxycarbonylamino)-4-pyridinyl]phenoxy]methyl]-2,4-dimethylpentanoate
SMILESCOC(=O)Nc1cc(-c2ccc(O[C@H](N)C(C)(CC(C)C)C(=O)OC(C)(C)C)c(CN(C)C)c2)ccn1
InChIInChI=1S/C28H42N4O5/c1-18(2)16-28(6,25(33)37-27(3,4)5)24(29)36-22-11-10-19(14-21(22)17-32(7)8)20-12-13-30-23(15-20)31-26(34)35-9/h10-15,18,24H,16-17,29H2,1-9H3,(H,30,31,34)/t24-,28?/m0/s1
InChIKeySAOUKJKCCOUAGB-ZZDYIDRTSA-N
XLogP5.05
TPSA116.01 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.67
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl 2-[(S)-amino-[2-[(dimethylamino)methyl]-4-[2-(methoxycarbonylamino)-4-pyridinyl]phenoxy]methyl]-2,4-dimethylpentanoate with MolForge

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Related Compounds

tert-butyl N-[1-[2-[(dimethylamino)methyl]-4-[2-(methoxycarbonylamino)-4-pyridinyl]phenoxy]-4-methylpentan-2-yl]carbamate
CID 123905795
tert-butyl 2-[amino-[4-[2-(methoxycarbonylamino)-4-pyridinyl]-6-(oxomethylidene)cyclohexa-1,3-dien-1-yl]oxymethyl]-2,4-dimethylpentanoate
CID 176524237
[4-[4-[2,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]-3-(hydroxymethyl)phenyl]-2-pyridinyl]carbamic acid
CID 118420271
methyl N-[4-[5-[(2S)-2-amino-2,4-dimethylpentoxy]pyrimidin-2-yl]-2-pyridinyl]carbamate
CID 118429813
methyl N-[4-[5-[(2S)-2-amino-2,4-dimethylpentoxy]-4-(difluoromethyl)-2-pyridinyl]-2-pyridinyl]carbamate
CID 118429774
tert-butyl N-[4-(1-aminoethyl)-2-pyridinyl]carbamate
CID 172639114
methyl N-[4-[2-(2,4-dimethylpentoxy)pyrimidin-5-yl]-2-pyridinyl]carbamate
CID 144939875
methyl N-[4-[6-(2-amino-2,4-dimethylpentoxy)-5-(difluoromethyl)-3-pyridinyl]-2-pyridinyl]carbamate
CID 123510763
methyl N-[4-[6-[(2R)-2-amino-2,4-dimethylpentoxy]-5-(difluoromethyl)-3-pyridinyl]-2-pyridinyl]carbamate
CID 129292479
methyl N-[4-[4-(4-methylpentoxy)-3-(1,2-oxazol-5-yl)phenyl]-2-pyridinyl]carbamate
CID 145286473
tert-butyl N-[4-(3-fluorophenyl)-2-pyridinyl]carbamate
CID 173186178
methyl N-[4-[4-[(2S)-2,4-dimethyl-2-(methylamino)pentoxy]-1,3-benzothiazol-7-yl]-2-pyridinyl]carbamate
CID 145286323

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(S)-amino-[2-[(dimethylamino)methyl]-4-[2-(methoxycarbonylamino)-4-pyridinyl]phenoxy]methyl]-2,4-dimethylpentanoate?
The IUPAC name of tert-butyl 2-[(S)-amino-[2-[(dimethylamino)methyl]-4-[2-(methoxycarbonylamino)-4-pyridinyl]phenoxy]methyl]-2,4-dimethylpentanoate (CID 140845655) is tert-butyl 2-[(S)-amino-[2-[(dimethylamino)methyl]-4-[2-(methoxycarbonylamino)-4-pyridinyl]phenoxy]methyl]-2,4-dimethylpentanoate.
What is the SMILES notation for tert-butyl 2-[(S)-amino-[2-[(dimethylamino)methyl]-4-[2-(methoxycarbonylamino)-4-pyridinyl]phenoxy]methyl]-2,4-dimethylpentanoate?
The canonical SMILES for tert-butyl 2-[(S)-amino-[2-[(dimethylamino)methyl]-4-[2-(methoxycarbonylamino)-4-pyridinyl]phenoxy]methyl]-2,4-dimethylpentanoate is COC(=O)Nc1cc(-c2ccc(O[C@H](N)C(C)(CC(C)C)C(=O)OC(C)(C)C)c(CN(C)C)c2)ccn1.
What is the InChIKey of tert-butyl 2-[(S)-amino-[2-[(dimethylamino)methyl]-4-[2-(methoxycarbonylamino)-4-pyridinyl]phenoxy]methyl]-2,4-dimethylpentanoate?
The InChIKey is SAOUKJKCCOUAGB-ZZDYIDRTSA-N. The full InChI is InChI=1S/C28H42N4O5/c1-18(2)16-28(6,25(33)37-27(3,4)5)24(29)36-22-11-10-19(14-21(22)17-32(7)8)20-12-13-30-23(15-20)31-26(34)35-9/h10-15,18,24H,16-17,29H2,1-9H3,(H,30,31,34)/t24-,28?/m0/s1.
What are the key properties of tert-butyl 2-[(S)-amino-[2-[(dimethylamino)methyl]-4-[2-(methoxycarbonylamino)-4-pyridinyl]phenoxy]methyl]-2,4-dimethylpentanoate?
tert-butyl 2-[(S)-amino-[2-[(dimethylamino)methyl]-4-[2-(methoxycarbonylamino)-4-pyridinyl]phenoxy]methyl]-2,4-dimethylpentanoate has a molecular weight of 514.67 g/mol, XLogP of 5.05, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(S)-amino-[2-[(dimethylamino)methyl]-4-[2-(methoxycarbonylamino)-4-pyridinyl]phenoxy]methyl]-2,4-dimethylpentanoate is sourced from PubChem (CID 140845655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).