benzyl N-[4-[(3R)-2,5-dioxo-9-(3-phenylpropyl)-1-propyl-1,4,9-triazaspiro[5.5]undecan-3-yl]butyl]carbamate;hydrochloride

C32H45ClN4O4 — CID 10121116

IUPACbenzyl N-[4-[(3R)-2,5-dioxo-9-(3-phenylpropyl)-1-propyl-1,4,9-triazaspiro[5.5]undecan-3-yl]butyl]carbamate;hydrochloride
SMILESCCCN1C(=O)[C@@H](CCCCNC(=O)OCc2ccccc2)NC(=O)C12CCN(CCCc1ccccc1)CC2.Cl
InChIInChI=1S/C32H44N4O4.ClH/c1-2-21-36-29(37)28(17-9-10-20-33-31(39)40-25-27-14-7-4-8-15-27)34-30(38)32(36)18-23-35(24-19-32)22-11-16-26-12-5-3-6-13-26;/h3-8,12-15,28H,2,9-11,16-25H2,1H3,(H,33,39)(H,34,38);1H/t28-;/m1./s1
InChIKeyFSEDFPNXLJLQAR-LNLSOMNWSA-N
MW585.19 g/mol
LogP4.71
Rot. Bonds13

About benzyl N-[4-[(3R)-2,5-dioxo-9-(3-phenylpropyl)-1-propyl-1,4,9-triazaspiro[5.5]undecan-3-yl]butyl]carbamate;hydrochloride

benzyl N-[4-[(3R)-2,5-dioxo-9-(3-phenylpropyl)-1-propyl-1,4,9-triazaspiro[5.5]undecan-3-yl]butyl]carbamate;hydrochloride (PubChem CID 10121116) has the molecular formula C32H45ClN4O4 and a molecular weight of 585.19 g/mol. Its IUPAC name is benzyl N-[4-[(3R)-2,5-dioxo-9-(3-phenylpropyl)-1-propyl-1,4,9-triazaspiro[5.5]undecan-3-yl]butyl]carbamate;hydrochloride.

Molecular Properties

Compound Namebenzyl N-[4-[(3R)-2,5-dioxo-9-(3-phenylpropyl)-1-propyl-1,4,9-triazaspiro[5.5]undecan-3-yl]butyl]carbamate;hydrochloride
PubChem CID10121116
Molecular FormulaC32H45ClN4O4
Molecular Weight585.19 g/mol
Exact Mass584.31
IUPAC Namebenzyl N-[4-[(3R)-2,5-dioxo-9-(3-phenylpropyl)-1-propyl-1,4,9-triazaspiro[5.5]undecan-3-yl]butyl]carbamate;hydrochloride
SMILESCCCN1C(=O)[C@@H](CCCCNC(=O)OCc2ccccc2)NC(=O)C12CCN(CCCc1ccccc1)CC2.Cl
InChIInChI=1S/C32H44N4O4.ClH/c1-2-21-36-29(37)28(17-9-10-20-33-31(39)40-25-27-14-7-4-8-15-27)34-30(38)32(36)18-23-35(24-19-32)22-11-16-26-12-5-3-6-13-26;/h3-8,12-15,28H,2,9-11,16-25H2,1H3,(H,33,39)(H,34,38);1H/t28-;/m1./s1
InChIKeyFSEDFPNXLJLQAR-LNLSOMNWSA-N
XLogP4.71
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.19
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[4-[(3S)-2,5-dioxo-9-(4-phenylbutyl)-1-propyl-1,4,9-triazaspiro[5.5]undecan-3-yl]butyl]carbamate
CID 10210786
but-3-enyl (3S)-2,5-dioxo-3-[4-(phenylmethoxycarbonylamino)butyl]-1-propyl-1,4,9-triazaspiro[5.5]undecane-9-carboxylate
CID 21064372
benzyl N-[3-[(3S)-2,5-dioxo-9-(2-phenylethyl)-1,4,9-triazaspiro[5.5]undecan-3-yl]propyl]carbamate;hydrochloride
CID 21064406
benzyl N-[5-[(2S)-3-oxoaziridin-2-yl]pentyl]carbamate
CID 122390563
benzyl N-[4-[(2S,9E)-4-methyl-3,15-dioxo-1,4-diazacyclopentadec-9-en-2-yl]butyl]carbamate
CID 173285947
benzyl 1-butyl-3-(cyclohexylmethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecane-9-carboxylate
CID 10116073
(3S)-9-benzyl-1-butyl-3-(2-methylpropyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride
CID 11560849
benzyl 1-butyl-3-[cyclohexyl(hydroxy)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecane-9-carboxylate
CID 21064546
benzyl N-[3-[(2S,5S)-5-benzyl-3,6-dioxopiperazin-2-yl]propyl]carbamate
CID 71454072
benzyl N-[5-(3-hydroxypyrrolidin-1-yl)pentyl]carbamate
CID 151856393
(3S)-1-butyl-3-(hydroxymethyl)-9-[(4-phenoxyphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione
CID 21064341
(8aS)-1'-(6-phenylhexyl)-7-phenylmethoxy-2-propylspiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-3,4'-piperidine]-1,4-dione
CID 10392263

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-[(3R)-2,5-dioxo-9-(3-phenylpropyl)-1-propyl-1,4,9-triazaspiro[5.5]undecan-3-yl]butyl]carbamate;hydrochloride?
The IUPAC name of benzyl N-[4-[(3R)-2,5-dioxo-9-(3-phenylpropyl)-1-propyl-1,4,9-triazaspiro[5.5]undecan-3-yl]butyl]carbamate;hydrochloride (CID 10121116) is benzyl N-[4-[(3R)-2,5-dioxo-9-(3-phenylpropyl)-1-propyl-1,4,9-triazaspiro[5.5]undecan-3-yl]butyl]carbamate;hydrochloride.
What is the SMILES notation for benzyl N-[4-[(3R)-2,5-dioxo-9-(3-phenylpropyl)-1-propyl-1,4,9-triazaspiro[5.5]undecan-3-yl]butyl]carbamate;hydrochloride?
The canonical SMILES for benzyl N-[4-[(3R)-2,5-dioxo-9-(3-phenylpropyl)-1-propyl-1,4,9-triazaspiro[5.5]undecan-3-yl]butyl]carbamate;hydrochloride is CCCN1C(=O)[C@@H](CCCCNC(=O)OCc2ccccc2)NC(=O)C12CCN(CCCc1ccccc1)CC2.Cl.
What is the InChIKey of benzyl N-[4-[(3R)-2,5-dioxo-9-(3-phenylpropyl)-1-propyl-1,4,9-triazaspiro[5.5]undecan-3-yl]butyl]carbamate;hydrochloride?
The InChIKey is FSEDFPNXLJLQAR-LNLSOMNWSA-N. The full InChI is InChI=1S/C32H44N4O4.ClH/c1-2-21-36-29(37)28(17-9-10-20-33-31(39)40-25-27-14-7-4-8-15-27)34-30(38)32(36)18-23-35(24-19-32)22-11-16-26-12-5-3-6-13-26;/h3-8,12-15,28H,2,9-11,16-25H2,1H3,(H,33,39)(H,34,38);1H/t28-;/m1./s1.
What are the key properties of benzyl N-[4-[(3R)-2,5-dioxo-9-(3-phenylpropyl)-1-propyl-1,4,9-triazaspiro[5.5]undecan-3-yl]butyl]carbamate;hydrochloride?
benzyl N-[4-[(3R)-2,5-dioxo-9-(3-phenylpropyl)-1-propyl-1,4,9-triazaspiro[5.5]undecan-3-yl]butyl]carbamate;hydrochloride has a molecular weight of 585.19 g/mol, XLogP of 4.71, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-[(3R)-2,5-dioxo-9-(3-phenylpropyl)-1-propyl-1,4,9-triazaspiro[5.5]undecan-3-yl]butyl]carbamate;hydrochloride is sourced from PubChem (CID 10121116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).