tert-butyl N-[(2S)-1-[(5R,8S)-8-[5-amino-3-(cyclobutylmethyl)-4-hydroxy-5-oxopentanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C32H53N3O6 — CID 58509949

IUPACtert-butyl N-[(2S)-1-[(5R,8S)-8-[5-amino-3-(cyclobutylmethyl)-4-hydroxy-5-oxopentanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](C(=O)N1C[C@]2(C[C@H]1C(=O)CC(CC1CCC1)C(O)C(N)=O)C(C)(C)C21CCC1)C(C)(C)C
InChIInChI=1S/C32H53N3O6/c1-28(2,3)24(34-27(40)41-29(4,5)6)26(39)35-18-32(30(7,8)31(32)13-10-14-31)17-21(35)22(36)16-20(23(37)25(33)38)15-19-11-9-12-19/h19-21,23-24,37H,9-18H2,1-8H3,(H2,33,38)(H,34,40)/t20?,21-,23?,24+,32+/m0/s1
InChIKeyBIMOPUDCSSEBNX-YSRAIZBHSA-N
MW575.79 g/mol
LogP4.34
Rot. Bonds9

About tert-butyl N-[(2S)-1-[(5R,8S)-8-[5-amino-3-(cyclobutylmethyl)-4-hydroxy-5-oxopentanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[(2S)-1-[(5R,8S)-8-[5-amino-3-(cyclobutylmethyl)-4-hydroxy-5-oxopentanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 58509949) has the molecular formula C32H53N3O6 and a molecular weight of 575.79 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[(5R,8S)-8-[5-amino-3-(cyclobutylmethyl)-4-hydroxy-5-oxopentanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[(5R,8S)-8-[5-amino-3-(cyclobutylmethyl)-4-hydroxy-5-oxopentanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
PubChem CID58509949
Molecular FormulaC32H53N3O6
Molecular Weight575.79 g/mol
Exact Mass575.39
IUPAC Nametert-butyl N-[(2S)-1-[(5R,8S)-8-[5-amino-3-(cyclobutylmethyl)-4-hydroxy-5-oxopentanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](C(=O)N1C[C@]2(C[C@H]1C(=O)CC(CC1CCC1)C(O)C(N)=O)C(C)(C)C21CCC1)C(C)(C)C
InChIInChI=1S/C32H53N3O6/c1-28(2,3)24(34-27(40)41-29(4,5)6)26(39)35-18-32(30(7,8)31(32)13-10-14-31)17-21(35)22(36)16-20(23(37)25(33)38)15-19-11-9-12-19/h19-21,23-24,37H,9-18H2,1-8H3,(H2,33,38)(H,34,40)/t20?,21-,23?,24+,32+/m0/s1
InChIKeyBIMOPUDCSSEBNX-YSRAIZBHSA-N
XLogP4.34
TPSA139.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.79
LogP ≤ 54.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[(2S)-1-[(5R,8S)-8-[5-amino-3-(cyclobutylmethyl)-4-hydroxy-5-oxopentanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[(5R,8S)-8-[5-amino-3-(cyclobutylmethyl)-4-hydroxy-5-oxopentanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[(5R,8S)-8-[5-amino-3-(cyclobutylmethyl)-4-hydroxy-5-oxopentanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 58509949) is tert-butyl N-[(2S)-1-[(5R,8S)-8-[5-amino-3-(cyclobutylmethyl)-4-hydroxy-5-oxopentanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[(5R,8S)-8-[5-amino-3-(cyclobutylmethyl)-4-hydroxy-5-oxopentanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[(5R,8S)-8-[5-amino-3-(cyclobutylmethyl)-4-hydroxy-5-oxopentanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@H](C(=O)N1C[C@]2(C[C@H]1C(=O)CC(CC1CCC1)C(O)C(N)=O)C(C)(C)C21CCC1)C(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-1-[(5R,8S)-8-[5-amino-3-(cyclobutylmethyl)-4-hydroxy-5-oxopentanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The InChIKey is BIMOPUDCSSEBNX-YSRAIZBHSA-N. The full InChI is InChI=1S/C32H53N3O6/c1-28(2,3)24(34-27(40)41-29(4,5)6)26(39)35-18-32(30(7,8)31(32)13-10-14-31)17-21(35)22(36)16-20(23(37)25(33)38)15-19-11-9-12-19/h19-21,23-24,37H,9-18H2,1-8H3,(H2,33,38)(H,34,40)/t20?,21-,23?,24+,32+/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[(5R,8S)-8-[5-amino-3-(cyclobutylmethyl)-4-hydroxy-5-oxopentanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[(5R,8S)-8-[5-amino-3-(cyclobutylmethyl)-4-hydroxy-5-oxopentanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 575.79 g/mol, XLogP of 4.34, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[(5R,8S)-8-[5-amino-3-(cyclobutylmethyl)-4-hydroxy-5-oxopentanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 58509949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).