tert-butyl (2S,3R)-3-[[2,4-dioxo-8-[2-(phenylmethoxycarbonylamino)acetyl]-1,3,8-triazaspiro[4.5]decan-3-yl]carbamoyl]-5-methyl-2-(3-phenylpropyl)hexanoate

C38H51N5O8 — CID 86757303

IUPACtert-butyl (2S,3R)-3-[[2,4-dioxo-8-[2-(phenylmethoxycarbonylamino)acetyl]-1,3,8-triazaspiro[4.5]decan-3-yl]carbamoyl]-5-methyl-2-(3-phenylpropyl)hexanoate
SMILESCC(C)C[C@@H](C(=O)NN1C(=O)NC2(CCN(C(=O)CNC(=O)OCc3ccccc3)CC2)C1=O)[C@H](CCCc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C38H51N5O8/c1-26(2)23-30(29(33(46)51-37(3,4)5)18-12-17-27-13-8-6-9-14-27)32(45)41-43-34(47)38(40-35(43)48)19-21-42(22-20-38)31(44)24-39-36(49)50-25-28-15-10-7-11-16-28/h6-11,13-16,26,29-30H,12,17-25H2,1-5H3,(H,39,49)(H,40,48)(H,41,45)/t29-,30+/m0/s1
InChIKeyCFKBYOIJEGDFIT-XZWHSSHBSA-N
MW705.85 g/mol
LogP4.50
Rot. Bonds14

About tert-butyl (2S,3R)-3-[[2,4-dioxo-8-[2-(phenylmethoxycarbonylamino)acetyl]-1,3,8-triazaspiro[4.5]decan-3-yl]carbamoyl]-5-methyl-2-(3-phenylpropyl)hexanoate

tert-butyl (2S,3R)-3-[[2,4-dioxo-8-[2-(phenylmethoxycarbonylamino)acetyl]-1,3,8-triazaspiro[4.5]decan-3-yl]carbamoyl]-5-methyl-2-(3-phenylpropyl)hexanoate (PubChem CID 86757303) has the molecular formula C38H51N5O8 and a molecular weight of 705.85 g/mol. Its IUPAC name is tert-butyl (2S,3R)-3-[[2,4-dioxo-8-[2-(phenylmethoxycarbonylamino)acetyl]-1,3,8-triazaspiro[4.5]decan-3-yl]carbamoyl]-5-methyl-2-(3-phenylpropyl)hexanoate.

Molecular Properties

Compound Nametert-butyl (2S,3R)-3-[[2,4-dioxo-8-[2-(phenylmethoxycarbonylamino)acetyl]-1,3,8-triazaspiro[4.5]decan-3-yl]carbamoyl]-5-methyl-2-(3-phenylpropyl)hexanoate
PubChem CID86757303
Molecular FormulaC38H51N5O8
Molecular Weight705.85 g/mol
Exact Mass705.37
IUPAC Nametert-butyl (2S,3R)-3-[[2,4-dioxo-8-[2-(phenylmethoxycarbonylamino)acetyl]-1,3,8-triazaspiro[4.5]decan-3-yl]carbamoyl]-5-methyl-2-(3-phenylpropyl)hexanoate
SMILESCC(C)C[C@@H](C(=O)NN1C(=O)NC2(CCN(C(=O)CNC(=O)OCc3ccccc3)CC2)C1=O)[C@H](CCCc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C38H51N5O8/c1-26(2)23-30(29(33(46)51-37(3,4)5)18-12-17-27-13-8-6-9-14-27)32(45)41-43-34(47)38(40-35(43)48)19-21-42(22-20-38)31(44)24-39-36(49)50-25-28-15-10-7-11-16-28/h6-11,13-16,26,29-30H,12,17-25H2,1-5H3,(H,39,49)(H,40,48)(H,41,45)/t29-,30+/m0/s1
InChIKeyCFKBYOIJEGDFIT-XZWHSSHBSA-N
XLogP4.50
TPSA163.45 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500705.85
LogP ≤ 54.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

Analyze tert-butyl (2S,3R)-3-[[2,4-dioxo-8-[2-(phenylmethoxycarbonylamino)acetyl]-1,3,8-triazaspiro[4.5]decan-3-yl]carbamoyl]-5-methyl-2-(3-phenylpropyl)hexanoate with MolForge

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Related Compounds

ethyl 3-[[(2R,3S)-3-(hydroxycarbamoyl)-2-(2-methylpropyl)-6-phenylhexanoyl]amino]-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate
CID 20681576
tert-butyl (2S,3R)-3-[(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)carbamoyl]-5-methyl-2-(3-phenylpropyl)hexanoate
CID 70206333
tert-butyl (2R)-3-methyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]butanoate
CID 66843039
4-O-benzyl 1-O-tert-butyl (2S,3R)-3-(2-methylpropyl)-2-(3-methylsulfonyloxypropyl)butanedioate
CID 87875360
tert-butyl (2S)-2-methyl-5-(phenylmethoxycarbonylamino)pentanoate
CID 165151783
4-O-benzyl 1-O-tert-butyl 3-(methylaminomethyl)-2-(2-methylpropyl)butanedioate
CID 54031190
(2R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-6-phenyl-2-propan-2-ylhexanoic acid
CID 20658003
benzyl N-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]carbamate
CID 175450786
4-methyl-N-(8-methylsulfonyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl)-N-[(2S)-1-oxo-5-phenyl-1-(phenylmethoxyamino)pentan-2-yl]pentanamide
CID 20681471
methyl 1-[2-[[4-methyl-2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]piperidine-4-carboxylate
CID 139367144
tert-butyl (2R)-2-(phenylmethoxycarbonylamino)propanoate
CID 81004591
benzyl N-[(2S)-4-methyl-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-1-oxopentan-2-yl]carbamate
CID 10502292

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3R)-3-[[2,4-dioxo-8-[2-(phenylmethoxycarbonylamino)acetyl]-1,3,8-triazaspiro[4.5]decan-3-yl]carbamoyl]-5-methyl-2-(3-phenylpropyl)hexanoate?
The IUPAC name of tert-butyl (2S,3R)-3-[[2,4-dioxo-8-[2-(phenylmethoxycarbonylamino)acetyl]-1,3,8-triazaspiro[4.5]decan-3-yl]carbamoyl]-5-methyl-2-(3-phenylpropyl)hexanoate (CID 86757303) is tert-butyl (2S,3R)-3-[[2,4-dioxo-8-[2-(phenylmethoxycarbonylamino)acetyl]-1,3,8-triazaspiro[4.5]decan-3-yl]carbamoyl]-5-methyl-2-(3-phenylpropyl)hexanoate.
What is the SMILES notation for tert-butyl (2S,3R)-3-[[2,4-dioxo-8-[2-(phenylmethoxycarbonylamino)acetyl]-1,3,8-triazaspiro[4.5]decan-3-yl]carbamoyl]-5-methyl-2-(3-phenylpropyl)hexanoate?
The canonical SMILES for tert-butyl (2S,3R)-3-[[2,4-dioxo-8-[2-(phenylmethoxycarbonylamino)acetyl]-1,3,8-triazaspiro[4.5]decan-3-yl]carbamoyl]-5-methyl-2-(3-phenylpropyl)hexanoate is CC(C)C[C@@H](C(=O)NN1C(=O)NC2(CCN(C(=O)CNC(=O)OCc3ccccc3)CC2)C1=O)[C@H](CCCc1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,3R)-3-[[2,4-dioxo-8-[2-(phenylmethoxycarbonylamino)acetyl]-1,3,8-triazaspiro[4.5]decan-3-yl]carbamoyl]-5-methyl-2-(3-phenylpropyl)hexanoate?
The InChIKey is CFKBYOIJEGDFIT-XZWHSSHBSA-N. The full InChI is InChI=1S/C38H51N5O8/c1-26(2)23-30(29(33(46)51-37(3,4)5)18-12-17-27-13-8-6-9-14-27)32(45)41-43-34(47)38(40-35(43)48)19-21-42(22-20-38)31(44)24-39-36(49)50-25-28-15-10-7-11-16-28/h6-11,13-16,26,29-30H,12,17-25H2,1-5H3,(H,39,49)(H,40,48)(H,41,45)/t29-,30+/m0/s1.
What are the key properties of tert-butyl (2S,3R)-3-[[2,4-dioxo-8-[2-(phenylmethoxycarbonylamino)acetyl]-1,3,8-triazaspiro[4.5]decan-3-yl]carbamoyl]-5-methyl-2-(3-phenylpropyl)hexanoate?
tert-butyl (2S,3R)-3-[[2,4-dioxo-8-[2-(phenylmethoxycarbonylamino)acetyl]-1,3,8-triazaspiro[4.5]decan-3-yl]carbamoyl]-5-methyl-2-(3-phenylpropyl)hexanoate has a molecular weight of 705.85 g/mol, XLogP of 4.50, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3R)-3-[[2,4-dioxo-8-[2-(phenylmethoxycarbonylamino)acetyl]-1,3,8-triazaspiro[4.5]decan-3-yl]carbamoyl]-5-methyl-2-(3-phenylpropyl)hexanoate is sourced from PubChem (CID 86757303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).