methyl (2S,3S)-2-ethyl-3-methyl-2-[[3-(4-phenylphenyl)-2-propan-2-yl-2,7-diazaspiro[3.5]nonane-7-carbonyl]amino]pentanoate

C32H45N3O3 — CID 143643957

IUPACmethyl (2S,3S)-2-ethyl-3-methyl-2-[[3-(4-phenylphenyl)-2-propan-2-yl-2,7-diazaspiro[3.5]nonane-7-carbonyl]amino]pentanoate
SMILESCC[C@H](C)[C@](CC)(NC(=O)N1CCC2(CC1)CN(C(C)C)C2c1ccc(-c2ccccc2)cc1)C(=O)OC
InChIInChI=1S/C32H45N3O3/c1-7-24(5)32(8-2,29(36)38-6)33-30(37)34-20-18-31(19-21-34)22-35(23(3)4)28(31)27-16-14-26(15-17-27)25-12-10-9-11-13-25/h9-17,23-24,28H,7-8,18-22H2,1-6H3,(H,33,37)/t24-,28?,32-/m0/s1
InChIKeyLOJPOCLBKZWNQP-YONPWXOXSA-N
MW519.73 g/mol
LogP6.28
Rot. Bonds8

About methyl (2S,3S)-2-ethyl-3-methyl-2-[[3-(4-phenylphenyl)-2-propan-2-yl-2,7-diazaspiro[3.5]nonane-7-carbonyl]amino]pentanoate

methyl (2S,3S)-2-ethyl-3-methyl-2-[[3-(4-phenylphenyl)-2-propan-2-yl-2,7-diazaspiro[3.5]nonane-7-carbonyl]amino]pentanoate (PubChem CID 143643957) has the molecular formula C32H45N3O3 and a molecular weight of 519.73 g/mol. Its IUPAC name is methyl (2S,3S)-2-ethyl-3-methyl-2-[[3-(4-phenylphenyl)-2-propan-2-yl-2,7-diazaspiro[3.5]nonane-7-carbonyl]amino]pentanoate.

Molecular Properties

Compound Namemethyl (2S,3S)-2-ethyl-3-methyl-2-[[3-(4-phenylphenyl)-2-propan-2-yl-2,7-diazaspiro[3.5]nonane-7-carbonyl]amino]pentanoate
PubChem CID143643957
Molecular FormulaC32H45N3O3
Molecular Weight519.73 g/mol
Exact Mass519.35
IUPAC Namemethyl (2S,3S)-2-ethyl-3-methyl-2-[[3-(4-phenylphenyl)-2-propan-2-yl-2,7-diazaspiro[3.5]nonane-7-carbonyl]amino]pentanoate
SMILESCC[C@H](C)[C@](CC)(NC(=O)N1CCC2(CC1)CN(C(C)C)C2c1ccc(-c2ccccc2)cc1)C(=O)OC
InChIInChI=1S/C32H45N3O3/c1-7-24(5)32(8-2,29(36)38-6)33-30(37)34-20-18-31(19-21-34)22-35(23(3)4)28(31)27-16-14-26(15-17-27)25-12-10-9-11-13-25/h9-17,23-24,28H,7-8,18-22H2,1-6H3,(H,33,37)/t24-,28?,32-/m0/s1
InChIKeyLOJPOCLBKZWNQP-YONPWXOXSA-N
XLogP6.28
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.73
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-2-ethyl-3-methyl-2-[[3-(4-phenylphenyl)-2-propan-2-yl-2,7-diazaspiro[3.5]nonane-7-carbonyl]amino]pentanoate?
The IUPAC name of methyl (2S,3S)-2-ethyl-3-methyl-2-[[3-(4-phenylphenyl)-2-propan-2-yl-2,7-diazaspiro[3.5]nonane-7-carbonyl]amino]pentanoate (CID 143643957) is methyl (2S,3S)-2-ethyl-3-methyl-2-[[3-(4-phenylphenyl)-2-propan-2-yl-2,7-diazaspiro[3.5]nonane-7-carbonyl]amino]pentanoate.
What is the SMILES notation for methyl (2S,3S)-2-ethyl-3-methyl-2-[[3-(4-phenylphenyl)-2-propan-2-yl-2,7-diazaspiro[3.5]nonane-7-carbonyl]amino]pentanoate?
The canonical SMILES for methyl (2S,3S)-2-ethyl-3-methyl-2-[[3-(4-phenylphenyl)-2-propan-2-yl-2,7-diazaspiro[3.5]nonane-7-carbonyl]amino]pentanoate is CC[C@H](C)[C@](CC)(NC(=O)N1CCC2(CC1)CN(C(C)C)C2c1ccc(-c2ccccc2)cc1)C(=O)OC.
What is the InChIKey of methyl (2S,3S)-2-ethyl-3-methyl-2-[[3-(4-phenylphenyl)-2-propan-2-yl-2,7-diazaspiro[3.5]nonane-7-carbonyl]amino]pentanoate?
The InChIKey is LOJPOCLBKZWNQP-YONPWXOXSA-N. The full InChI is InChI=1S/C32H45N3O3/c1-7-24(5)32(8-2,29(36)38-6)33-30(37)34-20-18-31(19-21-34)22-35(23(3)4)28(31)27-16-14-26(15-17-27)25-12-10-9-11-13-25/h9-17,23-24,28H,7-8,18-22H2,1-6H3,(H,33,37)/t24-,28?,32-/m0/s1.
What are the key properties of methyl (2S,3S)-2-ethyl-3-methyl-2-[[3-(4-phenylphenyl)-2-propan-2-yl-2,7-diazaspiro[3.5]nonane-7-carbonyl]amino]pentanoate?
methyl (2S,3S)-2-ethyl-3-methyl-2-[[3-(4-phenylphenyl)-2-propan-2-yl-2,7-diazaspiro[3.5]nonane-7-carbonyl]amino]pentanoate has a molecular weight of 519.73 g/mol, XLogP of 6.28, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-2-ethyl-3-methyl-2-[[3-(4-phenylphenyl)-2-propan-2-yl-2,7-diazaspiro[3.5]nonane-7-carbonyl]amino]pentanoate is sourced from PubChem (CID 143643957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).