CID 176593825

C29H38N4O7 — CID 176593825

IUPAC—
SMILESCC(C)(C)OC(=O)N1Cc2c(nc(-c3onc4c3CCC[C@@]43CCCCC34OCCO4)[nH]c2=O)[C@]2(CCOC2)C1
InChIInChI=1S/C29H38N4O7/c1-26(2,3)39-25(35)33-15-19-21(27(16-33)11-12-36-17-27)30-23(31-24(19)34)20-18-7-6-9-28(22(18)32-40-20)8-4-5-10-29(28)37-13-14-38-29/h4-17H2,1-3H3,(H,30,31,34)/t27-,28+/m1/s1
InChIKeyNYGVZAKDUWNJNU-IZLXSDGUSA-N
MW554.64 g/mol
LogP3.72
Rot. Bonds1

About CID 176593825

CID 176593825 (PubChem CID 176593825) has the molecular formula C29H38N4O7 and a molecular weight of 554.64 g/mol.

Molecular Properties

Compound NameCID 176593825
PubChem CID176593825
Molecular FormulaC29H38N4O7
Molecular Weight554.64 g/mol
Exact Mass554.27
IUPAC Name—
SMILESCC(C)(C)OC(=O)N1Cc2c(nc(-c3onc4c3CCC[C@@]43CCCCC34OCCO4)[nH]c2=O)[C@]2(CCOC2)C1
InChIInChI=1S/C29H38N4O7/c1-26(2,3)39-25(35)33-15-19-21(27(16-33)11-12-36-17-27)30-23(31-24(19)34)20-18-7-6-9-28(22(18)32-40-20)8-4-5-10-29(28)37-13-14-38-29/h4-17H2,1-3H3,(H,30,31,34)/t27-,28+/m1/s1
InChIKeyNYGVZAKDUWNJNU-IZLXSDGUSA-N
XLogP3.72
TPSA129.01 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.64
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

tert-butyl 4-oxo-2,7-diazaspiro[4.4]nonane-2-carboxylate
CID 82387927
tert-butyl 11-oxo-2,7-diazaspiro[4.6]undecane-7-carboxylate
CID 83488912
tert-butyl 8-oxo-5-oxa-2-azaspiro[3.4]octane-2-carboxylate
CID 99114871
tert-butyl 4-[6-chloro-2-[(6S)-7-oxo-1,4-dioxadispiro[4.0.56.45]pentadecane-8-carbonyl]pyrimidin-4-yl]-1,4-diazepane-1-carboxylate
CID 168909567
tert-butyl 4-oxo-2,7-diazaspiro[4.5]decane-7-carboxylate
CID 83488478
tert-butyl 1,4-dioxa-8,13-diazadispiro[4.0.466.455]heptanonacontane-13-carboxylate
CID 118960589
tert-butyl 7-oxo-5-azaspiro[2.5]octane-5-carboxylate
CID 131407351
tert-butyl 3,3-difluoroazepane-1-carboxylate
CID 67979523
tert-butyl (5S,10R)-4-oxo-10-phenyl-6-oxa-2-azaspiro[4.5]decane-2-carboxylate
CID 134957795
tert-butyl 14,14-difluorospiro[4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-11,2'-oxirane]-4-carboxylate
CID 155727969
tert-butyl 10-oxo-2,7-diazaspiro[4.5]decane-7-carboxylate
CID 74788415
5-O-tert-butyl 3-O-(chloromethyl) 6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3,5-dicarboxylate
CID 165438867

Frequently Asked Questions

What is the IUPAC name of CID 176593825?
The IUPAC name of CID 176593825 (CID 176593825) is not available.
What is the SMILES notation for CID 176593825?
The canonical SMILES for CID 176593825 is CC(C)(C)OC(=O)N1Cc2c(nc(-c3onc4c3CCC[C@@]43CCCCC34OCCO4)[nH]c2=O)[C@]2(CCOC2)C1.
What is the InChIKey of CID 176593825?
The InChIKey is NYGVZAKDUWNJNU-IZLXSDGUSA-N. The full InChI is InChI=1S/C29H38N4O7/c1-26(2,3)39-25(35)33-15-19-21(27(16-33)11-12-36-17-27)30-23(31-24(19)34)20-18-7-6-9-28(22(18)32-40-20)8-4-5-10-29(28)37-13-14-38-29/h4-17H2,1-3H3,(H,30,31,34)/t27-,28+/m1/s1.
What are the key properties of CID 176593825?
CID 176593825 has a molecular weight of 554.64 g/mol, XLogP of 3.72, 1 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176593825 is sourced from PubChem (CID 176593825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).