tert-butyl N-[6-[5-[[[(8S)-7-[2-[[4-(4-fluorophenoxy)benzoyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carbonyl]amino]methyl]thiophen-3-yl]-2-pyridinyl]carbamate

C37H38FN5O8S — CID 169199008

IUPACtert-butyl N-[6-[5-[[[(8S)-7-[2-[[4-(4-fluorophenoxy)benzoyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carbonyl]amino]methyl]thiophen-3-yl]-2-pyridinyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cccc(-c2csc(CNC(=O)[C@@H]3CC4(CN3C(=O)CNC(=O)c3ccc(Oc5ccc(F)cc5)cc3)OCCO4)c2)n1
InChIInChI=1S/C37H38FN5O8S/c1-36(2,3)51-35(47)42-31-6-4-5-29(41-31)24-17-28(52-21-24)19-39-34(46)30-18-37(48-15-16-49-37)22-43(30)32(44)20-40-33(45)23-7-11-26(12-8-23)50-27-13-9-25(38)10-14-27/h4-14,17,21,30H,15-16,18-20,22H2,1-3H3,(H,39,46)(H,40,45)(H,41,42,47)/t30-/m0/s1
InChIKeyOCHASISZKYQKIR-PMERELPUSA-N
MW731.80 g/mol
LogP5.48
Rot. Bonds10

About tert-butyl N-[6-[5-[[[(8S)-7-[2-[[4-(4-fluorophenoxy)benzoyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carbonyl]amino]methyl]thiophen-3-yl]-2-pyridinyl]carbamate

tert-butyl N-[6-[5-[[[(8S)-7-[2-[[4-(4-fluorophenoxy)benzoyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carbonyl]amino]methyl]thiophen-3-yl]-2-pyridinyl]carbamate (PubChem CID 169199008) has the molecular formula C37H38FN5O8S and a molecular weight of 731.80 g/mol. Its IUPAC name is tert-butyl N-[6-[5-[[[(8S)-7-[2-[[4-(4-fluorophenoxy)benzoyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carbonyl]amino]methyl]thiophen-3-yl]-2-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[6-[5-[[[(8S)-7-[2-[[4-(4-fluorophenoxy)benzoyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carbonyl]amino]methyl]thiophen-3-yl]-2-pyridinyl]carbamate
PubChem CID169199008
Molecular FormulaC37H38FN5O8S
Molecular Weight731.80 g/mol
Exact Mass731.24
IUPAC Nametert-butyl N-[6-[5-[[[(8S)-7-[2-[[4-(4-fluorophenoxy)benzoyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carbonyl]amino]methyl]thiophen-3-yl]-2-pyridinyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cccc(-c2csc(CNC(=O)[C@@H]3CC4(CN3C(=O)CNC(=O)c3ccc(Oc5ccc(F)cc5)cc3)OCCO4)c2)n1
InChIInChI=1S/C37H38FN5O8S/c1-36(2,3)51-35(47)42-31-6-4-5-29(41-31)24-17-28(52-21-24)19-39-34(46)30-18-37(48-15-16-49-37)22-43(30)32(44)20-40-33(45)23-7-11-26(12-8-23)50-27-13-9-25(38)10-14-27/h4-14,17,21,30H,15-16,18-20,22H2,1-3H3,(H,39,46)(H,40,45)(H,41,42,47)/t30-/m0/s1
InChIKeyOCHASISZKYQKIR-PMERELPUSA-N
XLogP5.48
TPSA157.42 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.80
LogP ≤ 55.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze tert-butyl N-[6-[5-[[[(8S)-7-[2-[[4-(4-fluorophenoxy)benzoyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carbonyl]amino]methyl]thiophen-3-yl]-2-pyridinyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-[5-[[[(8S)-7-[2-[[4-(4-fluorophenoxy)benzoyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carbonyl]amino]methyl]thiophen-3-yl]-2-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-[6-[5-[[[(8S)-7-[2-[[4-(4-fluorophenoxy)benzoyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carbonyl]amino]methyl]thiophen-3-yl]-2-pyridinyl]carbamate (CID 169199008) is tert-butyl N-[6-[5-[[[(8S)-7-[2-[[4-(4-fluorophenoxy)benzoyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carbonyl]amino]methyl]thiophen-3-yl]-2-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-[6-[5-[[[(8S)-7-[2-[[4-(4-fluorophenoxy)benzoyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carbonyl]amino]methyl]thiophen-3-yl]-2-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-[6-[5-[[[(8S)-7-[2-[[4-(4-fluorophenoxy)benzoyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carbonyl]amino]methyl]thiophen-3-yl]-2-pyridinyl]carbamate is CC(C)(C)OC(=O)Nc1cccc(-c2csc(CNC(=O)[C@@H]3CC4(CN3C(=O)CNC(=O)c3ccc(Oc5ccc(F)cc5)cc3)OCCO4)c2)n1.
What is the InChIKey of tert-butyl N-[6-[5-[[[(8S)-7-[2-[[4-(4-fluorophenoxy)benzoyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carbonyl]amino]methyl]thiophen-3-yl]-2-pyridinyl]carbamate?
The InChIKey is OCHASISZKYQKIR-PMERELPUSA-N. The full InChI is InChI=1S/C37H38FN5O8S/c1-36(2,3)51-35(47)42-31-6-4-5-29(41-31)24-17-28(52-21-24)19-39-34(46)30-18-37(48-15-16-49-37)22-43(30)32(44)20-40-33(45)23-7-11-26(12-8-23)50-27-13-9-25(38)10-14-27/h4-14,17,21,30H,15-16,18-20,22H2,1-3H3,(H,39,46)(H,40,45)(H,41,42,47)/t30-/m0/s1.
What are the key properties of tert-butyl N-[6-[5-[[[(8S)-7-[2-[[4-(4-fluorophenoxy)benzoyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carbonyl]amino]methyl]thiophen-3-yl]-2-pyridinyl]carbamate?
tert-butyl N-[6-[5-[[[(8S)-7-[2-[[4-(4-fluorophenoxy)benzoyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carbonyl]amino]methyl]thiophen-3-yl]-2-pyridinyl]carbamate has a molecular weight of 731.80 g/mol, XLogP of 5.48, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-[5-[[[(8S)-7-[2-[[4-(4-fluorophenoxy)benzoyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carbonyl]amino]methyl]thiophen-3-yl]-2-pyridinyl]carbamate is sourced from PubChem (CID 169199008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).