benzyl N-[4-[(3S)-2,5-dioxo-9-(4-phenylbutyl)-1-propyl-1,4,9-triazaspiro[5.5]undecan-3-yl]butyl]carbamate

C33H46N4O4 — CID 10210786

IUPACbenzyl N-[4-[(3S)-2,5-dioxo-9-(4-phenylbutyl)-1-propyl-1,4,9-triazaspiro[5.5]undecan-3-yl]butyl]carbamate
SMILESCCCN1C(=O)[C@H](CCCCNC(=O)OCc2ccccc2)NC(=O)C12CCN(CCCCc1ccccc1)CC2
InChIInChI=1S/C33H46N4O4/c1-2-22-37-30(38)29(18-9-11-21-34-32(40)41-26-28-16-7-4-8-17-28)35-31(39)33(37)19-24-36(25-20-33)23-12-10-15-27-13-5-3-6-14-27/h3-8,13-14,16-17,29H,2,9-12,15,18-26H2,1H3,(H,34,40)(H,35,39)/t29-/m0/s1
InChIKeyVUGRMGPEWOYHQY-LJAQVGFWSA-N
MW562.76 g/mol
LogP4.68
Rot. Bonds14

About benzyl N-[4-[(3S)-2,5-dioxo-9-(4-phenylbutyl)-1-propyl-1,4,9-triazaspiro[5.5]undecan-3-yl]butyl]carbamate

benzyl N-[4-[(3S)-2,5-dioxo-9-(4-phenylbutyl)-1-propyl-1,4,9-triazaspiro[5.5]undecan-3-yl]butyl]carbamate (PubChem CID 10210786) has the molecular formula C33H46N4O4 and a molecular weight of 562.76 g/mol. Its IUPAC name is benzyl N-[4-[(3S)-2,5-dioxo-9-(4-phenylbutyl)-1-propyl-1,4,9-triazaspiro[5.5]undecan-3-yl]butyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-[(3S)-2,5-dioxo-9-(4-phenylbutyl)-1-propyl-1,4,9-triazaspiro[5.5]undecan-3-yl]butyl]carbamate
PubChem CID10210786
Molecular FormulaC33H46N4O4
Molecular Weight562.76 g/mol
Exact Mass562.35
IUPAC Namebenzyl N-[4-[(3S)-2,5-dioxo-9-(4-phenylbutyl)-1-propyl-1,4,9-triazaspiro[5.5]undecan-3-yl]butyl]carbamate
SMILESCCCN1C(=O)[C@H](CCCCNC(=O)OCc2ccccc2)NC(=O)C12CCN(CCCCc1ccccc1)CC2
InChIInChI=1S/C33H46N4O4/c1-2-22-37-30(38)29(18-9-11-21-34-32(40)41-26-28-16-7-4-8-17-28)35-31(39)33(37)19-24-36(25-20-33)23-12-10-15-27-13-5-3-6-14-27/h3-8,13-14,16-17,29H,2,9-12,15,18-26H2,1H3,(H,34,40)(H,35,39)/t29-/m0/s1
InChIKeyVUGRMGPEWOYHQY-LJAQVGFWSA-N
XLogP4.68
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.76
LogP ≤ 54.68
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-[(3R)-2,5-dioxo-9-(3-phenylpropyl)-1-propyl-1,4,9-triazaspiro[5.5]undecan-3-yl]butyl]carbamate;hydrochloride
CID 10121116
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
(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
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)-9-benzyl-1-butyl-3-(2-methylpropyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride
CID 11560849
(3S)-1-butyl-3-(hydroxymethyl)-9-[(4-phenoxyphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione
CID 21064341

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-[(3S)-2,5-dioxo-9-(4-phenylbutyl)-1-propyl-1,4,9-triazaspiro[5.5]undecan-3-yl]butyl]carbamate?
The IUPAC name of 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) is benzyl N-[4-[(3S)-2,5-dioxo-9-(4-phenylbutyl)-1-propyl-1,4,9-triazaspiro[5.5]undecan-3-yl]butyl]carbamate.
What is the SMILES notation for benzyl N-[4-[(3S)-2,5-dioxo-9-(4-phenylbutyl)-1-propyl-1,4,9-triazaspiro[5.5]undecan-3-yl]butyl]carbamate?
The canonical SMILES for benzyl N-[4-[(3S)-2,5-dioxo-9-(4-phenylbutyl)-1-propyl-1,4,9-triazaspiro[5.5]undecan-3-yl]butyl]carbamate is CCCN1C(=O)[C@H](CCCCNC(=O)OCc2ccccc2)NC(=O)C12CCN(CCCCc1ccccc1)CC2.
What is the InChIKey of benzyl N-[4-[(3S)-2,5-dioxo-9-(4-phenylbutyl)-1-propyl-1,4,9-triazaspiro[5.5]undecan-3-yl]butyl]carbamate?
The InChIKey is VUGRMGPEWOYHQY-LJAQVGFWSA-N. The full InChI is InChI=1S/C33H46N4O4/c1-2-22-37-30(38)29(18-9-11-21-34-32(40)41-26-28-16-7-4-8-17-28)35-31(39)33(37)19-24-36(25-20-33)23-12-10-15-27-13-5-3-6-14-27/h3-8,13-14,16-17,29H,2,9-12,15,18-26H2,1H3,(H,34,40)(H,35,39)/t29-/m0/s1.
What are the key properties of benzyl N-[4-[(3S)-2,5-dioxo-9-(4-phenylbutyl)-1-propyl-1,4,9-triazaspiro[5.5]undecan-3-yl]butyl]carbamate?
benzyl N-[4-[(3S)-2,5-dioxo-9-(4-phenylbutyl)-1-propyl-1,4,9-triazaspiro[5.5]undecan-3-yl]butyl]carbamate has a molecular weight of 562.76 g/mol, XLogP of 4.68, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-[(3S)-2,5-dioxo-9-(4-phenylbutyl)-1-propyl-1,4,9-triazaspiro[5.5]undecan-3-yl]butyl]carbamate is sourced from PubChem (CID 10210786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).