prop-2-enyl N-[6-[(2S,5S)-2,5-bis[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3,6-dioxopiperazin-1-yl]hexyl]carbamate

C32H57N5O8 — CID 102135544

IUPACprop-2-enyl N-[6-[(2S,5S)-2,5-bis[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3,6-dioxopiperazin-1-yl]hexyl]carbamate
SMILESC=CCOC(=O)NCCCCCCN1C(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)[C@@H]1CCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C32H57N5O8/c1-8-23-43-28(40)33-19-13-9-10-16-22-37-25(18-12-15-21-35-30(42)45-32(5,6)7)26(38)36-24(27(37)39)17-11-14-20-34-29(41)44-31(2,3)4/h8,24-25H,1,9-23H2,2-7H3,(H,33,40)(H,34,41)(H,35,42)(H,36,38)/t24-,25-/m0/s1
InChIKeyLFXYZOYVHLSIEE-DQEYMECFSA-N
MW639.84 g/mol
LogP4.54
Rot. Bonds19

About prop-2-enyl N-[6-[(2S,5S)-2,5-bis[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3,6-dioxopiperazin-1-yl]hexyl]carbamate

prop-2-enyl N-[6-[(2S,5S)-2,5-bis[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3,6-dioxopiperazin-1-yl]hexyl]carbamate (PubChem CID 102135544) has the molecular formula C32H57N5O8 and a molecular weight of 639.84 g/mol. Its IUPAC name is prop-2-enyl N-[6-[(2S,5S)-2,5-bis[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3,6-dioxopiperazin-1-yl]hexyl]carbamate.

Molecular Properties

Compound Nameprop-2-enyl N-[6-[(2S,5S)-2,5-bis[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3,6-dioxopiperazin-1-yl]hexyl]carbamate
PubChem CID102135544
Molecular FormulaC32H57N5O8
Molecular Weight639.84 g/mol
Exact Mass639.42
IUPAC Nameprop-2-enyl N-[6-[(2S,5S)-2,5-bis[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3,6-dioxopiperazin-1-yl]hexyl]carbamate
SMILESC=CCOC(=O)NCCCCCCN1C(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)[C@@H]1CCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C32H57N5O8/c1-8-23-43-28(40)33-19-13-9-10-16-22-37-25(18-12-15-21-35-30(42)45-32(5,6)7)26(38)36-24(27(37)39)17-11-14-20-34-29(41)44-31(2,3)4/h8,24-25H,1,9-23H2,2-7H3,(H,33,40)(H,34,41)(H,35,42)(H,36,38)/t24-,25-/m0/s1
InChIKeyLFXYZOYVHLSIEE-DQEYMECFSA-N
XLogP4.54
TPSA164.40 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500639.84
LogP ≤ 54.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze prop-2-enyl N-[6-[(2S,5S)-2,5-bis[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3,6-dioxopiperazin-1-yl]hexyl]carbamate with MolForge

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Related Compounds

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CID 11634440
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CID 54178304
tert-butyl N-[4-(5-methoxy-3-oxo-1,2-dihydropyrrol-2-yl)butyl]carbamate
CID 155596655
tert-butyl N-[4-[(4S)-1-(2-methylsulfanylphenyl)-2,5-dioxoimidazolidin-4-yl]butyl]carbamate
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tert-butyl N-[4-(4,5-diiodo-2,3-dihydro-1H-imidazol-2-yl)butyl]carbamate
CID 163859950
tert-butyl N-[5-[4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]piperazin-1-yl]pentyl]carbamate
CID 68676140
prop-2-enyl 2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;hydrochloride
CID 91979202
tert-butyl N-[4-[(3S,9S)-9-methyl-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacycloheptadec-3-yl]butyl]carbamate
CID 145201831
tert-butyl N-[3-[2-amino-4-imino-6-(trifluoromethyl)-1,2-dihydropyrimidin-3-yl]propyl]carbamate
CID 172838508
prop-2-enyl (2S)-2-(hydroxyamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 46867576
tert-butyl N-(4-piperazin-1-ylbutyl)carbamate
CID 4134691
tert-butyl 2-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-oxopiperazin-1-yl]acetate
CID 54108971

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl N-[6-[(2S,5S)-2,5-bis[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3,6-dioxopiperazin-1-yl]hexyl]carbamate?
The IUPAC name of prop-2-enyl N-[6-[(2S,5S)-2,5-bis[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3,6-dioxopiperazin-1-yl]hexyl]carbamate (CID 102135544) is prop-2-enyl N-[6-[(2S,5S)-2,5-bis[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3,6-dioxopiperazin-1-yl]hexyl]carbamate.
What is the SMILES notation for prop-2-enyl N-[6-[(2S,5S)-2,5-bis[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3,6-dioxopiperazin-1-yl]hexyl]carbamate?
The canonical SMILES for prop-2-enyl N-[6-[(2S,5S)-2,5-bis[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3,6-dioxopiperazin-1-yl]hexyl]carbamate is C=CCOC(=O)NCCCCCCN1C(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)[C@@H]1CCCCNC(=O)OC(C)(C)C.
What is the InChIKey of prop-2-enyl N-[6-[(2S,5S)-2,5-bis[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3,6-dioxopiperazin-1-yl]hexyl]carbamate?
The InChIKey is LFXYZOYVHLSIEE-DQEYMECFSA-N. The full InChI is InChI=1S/C32H57N5O8/c1-8-23-43-28(40)33-19-13-9-10-16-22-37-25(18-12-15-21-35-30(42)45-32(5,6)7)26(38)36-24(27(37)39)17-11-14-20-34-29(41)44-31(2,3)4/h8,24-25H,1,9-23H2,2-7H3,(H,33,40)(H,34,41)(H,35,42)(H,36,38)/t24-,25-/m0/s1.
What are the key properties of prop-2-enyl N-[6-[(2S,5S)-2,5-bis[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3,6-dioxopiperazin-1-yl]hexyl]carbamate?
prop-2-enyl N-[6-[(2S,5S)-2,5-bis[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3,6-dioxopiperazin-1-yl]hexyl]carbamate has a molecular weight of 639.84 g/mol, XLogP of 4.54, 19 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl N-[6-[(2S,5S)-2,5-bis[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3,6-dioxopiperazin-1-yl]hexyl]carbamate is sourced from PubChem (CID 102135544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).