tert-butyl 7-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-hydroxypyrrolidin-3-yl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-6-oxo-1,7-diazaspiro[4.4]nonane-1-carboxylate

C25H39N5O5 — CID 166749539

IUPACtert-butyl 7-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-hydroxypyrrolidin-3-yl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-6-oxo-1,7-diazaspiro[4.4]nonane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC12CCN([C@@H](CC1CC1)C(=O)N[C@H](C#N)C[C@@H]1CCNC1O)C2=O
InChIInChI=1S/C25H39N5O5/c1-24(2,3)35-23(34)30-11-4-8-25(30)9-12-29(22(25)33)19(13-16-5-6-16)21(32)28-18(15-26)14-17-7-10-27-20(17)31/h16-20,27,31H,4-14H2,1-3H3,(H,28,32)/t17-,18-,19-,20?,25?/m0/s1
InChIKeyXIBUKLLJYVLGML-NXRKVTGSSA-N
MW489.62 g/mol
LogP1.48
Rot. Bonds7

About tert-butyl 7-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-hydroxypyrrolidin-3-yl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-6-oxo-1,7-diazaspiro[4.4]nonane-1-carboxylate

tert-butyl 7-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-hydroxypyrrolidin-3-yl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-6-oxo-1,7-diazaspiro[4.4]nonane-1-carboxylate (PubChem CID 166749539) has the molecular formula C25H39N5O5 and a molecular weight of 489.62 g/mol. Its IUPAC name is tert-butyl 7-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-hydroxypyrrolidin-3-yl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-6-oxo-1,7-diazaspiro[4.4]nonane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-hydroxypyrrolidin-3-yl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-6-oxo-1,7-diazaspiro[4.4]nonane-1-carboxylate
PubChem CID166749539
Molecular FormulaC25H39N5O5
Molecular Weight489.62 g/mol
Exact Mass489.30
IUPAC Nametert-butyl 7-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-hydroxypyrrolidin-3-yl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-6-oxo-1,7-diazaspiro[4.4]nonane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC12CCN([C@@H](CC1CC1)C(=O)N[C@H](C#N)C[C@@H]1CCNC1O)C2=O
InChIInChI=1S/C25H39N5O5/c1-24(2,3)35-23(34)30-11-4-8-25(30)9-12-29(22(25)33)19(13-16-5-6-16)21(32)28-18(15-26)14-17-7-10-27-20(17)31/h16-20,27,31H,4-14H2,1-3H3,(H,28,32)/t17-,18-,19-,20?,25?/m0/s1
InChIKeyXIBUKLLJYVLGML-NXRKVTGSSA-N
XLogP1.48
TPSA135.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.62
LogP ≤ 51.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze tert-butyl 7-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-hydroxypyrrolidin-3-yl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-6-oxo-1,7-diazaspiro[4.4]nonane-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 7-[(2S)-3-cyclopropyl-1-methoxy-1-oxopropan-2-yl]-6-oxo-1,7-diazaspiro[4.4]nonane-1-carboxylate
CID 162478854
tert-butyl (5S)-9-[(2R)-4-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]-10-oxo-1,9-diazaspiro[4.5]decane-1-carboxylate
CID 10905991
tert-butyl (5R)-6-oxo-7-[(1R)-1-phenylethyl]-1,7-diazaspiro[4.4]nonane-1-carboxylate
CID 73013452
tert-butyl (5R)-8-hydroxy-9-(2-methoxy-2-oxoethyl)-10-oxo-1,9-diazaspiro[4.5]decane-1-carboxylate
CID 24805627
tert-butyl 2-[[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-hydroxypyrrolidin-3-yl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]-4-hydroxyindole-1-carboxylate
CID 170024925
methyl (2S)-2-[[(2S)-3-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-[(3S)-2-hydroxypyrrolidin-3-yl]propanoate
CID 167229610
tert-butyl 2-cyano-2-(cyclopropylmethyl)piperidine-1-carboxylate
CID 172909035
(2S)-3-cyclopropyl-2-(6-methyl-1-oxo-2,6-diazaspiro[4.5]decan-2-yl)propanoic acid
CID 162479525
tert-butyl N-[1-[(2R)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-2-oxo-3-pyridinyl]carbamate
CID 162478760
2-[(5S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-10-oxo-1,9-diazaspiro[4.5]decan-9-yl]acetic acid
CID 24805629
tert-butyl (5R)-7-[(2S)-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-1-methoxy-1-oxopropan-2-yl]-6-oxo-1,7-diazaspiro[4.4]nonane-1-carboxylate
CID 11342203
tert-butyl 12-oxo-1,11-diazaspiro[5.6]dodecane-1-carboxylate
CID 139383963

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-hydroxypyrrolidin-3-yl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-6-oxo-1,7-diazaspiro[4.4]nonane-1-carboxylate?
The IUPAC name of tert-butyl 7-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-hydroxypyrrolidin-3-yl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-6-oxo-1,7-diazaspiro[4.4]nonane-1-carboxylate (CID 166749539) is tert-butyl 7-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-hydroxypyrrolidin-3-yl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-6-oxo-1,7-diazaspiro[4.4]nonane-1-carboxylate.
What is the SMILES notation for tert-butyl 7-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-hydroxypyrrolidin-3-yl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-6-oxo-1,7-diazaspiro[4.4]nonane-1-carboxylate?
The canonical SMILES for tert-butyl 7-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-hydroxypyrrolidin-3-yl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-6-oxo-1,7-diazaspiro[4.4]nonane-1-carboxylate is CC(C)(C)OC(=O)N1CCCC12CCN([C@@H](CC1CC1)C(=O)N[C@H](C#N)C[C@@H]1CCNC1O)C2=O.
What is the InChIKey of tert-butyl 7-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-hydroxypyrrolidin-3-yl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-6-oxo-1,7-diazaspiro[4.4]nonane-1-carboxylate?
The InChIKey is XIBUKLLJYVLGML-NXRKVTGSSA-N. The full InChI is InChI=1S/C25H39N5O5/c1-24(2,3)35-23(34)30-11-4-8-25(30)9-12-29(22(25)33)19(13-16-5-6-16)21(32)28-18(15-26)14-17-7-10-27-20(17)31/h16-20,27,31H,4-14H2,1-3H3,(H,28,32)/t17-,18-,19-,20?,25?/m0/s1.
What are the key properties of tert-butyl 7-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-hydroxypyrrolidin-3-yl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-6-oxo-1,7-diazaspiro[4.4]nonane-1-carboxylate?
tert-butyl 7-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-hydroxypyrrolidin-3-yl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-6-oxo-1,7-diazaspiro[4.4]nonane-1-carboxylate has a molecular weight of 489.62 g/mol, XLogP of 1.48, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-hydroxypyrrolidin-3-yl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-6-oxo-1,7-diazaspiro[4.4]nonane-1-carboxylate is sourced from PubChem (CID 166749539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).