benzyl N-[5-amino-1-[[2-[2-[2-[2-[[(1S,8R)-9-bicyclo[6.1.0]non-4-enyl]methoxycarbonylamino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate

C32H47N5O9 — CID 163485314

IUPACbenzyl N-[5-amino-1-[[2-[2-[2-[2-[[(1S,8R)-9-bicyclo[6.1.0]non-4-enyl]methoxycarbonylamino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate
SMILESNC(=O)CCC(NC(=O)OCc1ccccc1)C(=O)NCC(=O)NCCOCCOCCNC(=O)OCC1[C@H]2CCC=CCC[C@@H]12
InChIInChI=1S/C32H47N5O9/c33-28(38)13-12-27(37-32(42)45-21-23-8-4-3-5-9-23)30(40)36-20-29(39)34-14-16-43-18-19-44-17-15-35-31(41)46-22-26-24-10-6-1-2-7-11-25(24)26/h1-5,8-9,24-27H,6-7,10-22H2,(H2,33,38)(H,34,39)(H,35,41)(H,36,40)(H,37,42)/t24-,25+,26?,27?
InChIKeyCIBHMNJPXOWJHY-HTTSFZEZSA-N
MW645.75 g/mol
LogP1.53
Rot. Bonds20

About benzyl N-[5-amino-1-[[2-[2-[2-[2-[[(1S,8R)-9-bicyclo[6.1.0]non-4-enyl]methoxycarbonylamino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate

benzyl N-[5-amino-1-[[2-[2-[2-[2-[[(1S,8R)-9-bicyclo[6.1.0]non-4-enyl]methoxycarbonylamino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate (PubChem CID 163485314) has the molecular formula C32H47N5O9 and a molecular weight of 645.75 g/mol. Its IUPAC name is benzyl N-[5-amino-1-[[2-[2-[2-[2-[[(1S,8R)-9-bicyclo[6.1.0]non-4-enyl]methoxycarbonylamino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[5-amino-1-[[2-[2-[2-[2-[[(1S,8R)-9-bicyclo[6.1.0]non-4-enyl]methoxycarbonylamino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate
PubChem CID163485314
Molecular FormulaC32H47N5O9
Molecular Weight645.75 g/mol
Exact Mass645.34
IUPAC Namebenzyl N-[5-amino-1-[[2-[2-[2-[2-[[(1S,8R)-9-bicyclo[6.1.0]non-4-enyl]methoxycarbonylamino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate
SMILESNC(=O)CCC(NC(=O)OCc1ccccc1)C(=O)NCC(=O)NCCOCCOCCNC(=O)OCC1[C@H]2CCC=CCC[C@@H]12
InChIInChI=1S/C32H47N5O9/c33-28(38)13-12-27(37-32(42)45-21-23-8-4-3-5-9-23)30(40)36-20-29(39)34-14-16-43-18-19-44-17-15-35-31(41)46-22-26-24-10-6-1-2-7-11-25(24)26/h1-5,8-9,24-27H,6-7,10-22H2,(H2,33,38)(H,34,39)(H,35,41)(H,36,40)(H,37,42)/t24-,25+,26?,27?
InChIKeyCIBHMNJPXOWJHY-HTTSFZEZSA-N
XLogP1.53
TPSA196.41 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500645.75
LogP ≤ 51.53
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze benzyl N-[5-amino-1-[[2-[2-[2-[2-[[(1S,8R)-9-bicyclo[6.1.0]non-4-enyl]methoxycarbonylamino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate with MolForge

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Related Compounds

benzyl N-[(2S)-5-amino-1-[2-(4-methylphenoxy)ethylamino]-1,5-dioxopentan-2-yl]carbamate
CID 55936544
2-[[(2S)-5-amino-2-[[(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoyl]amino]acetic acid
CID 67799851
2-[[(2S)-5-amino-2-(9-bicyclo[6.1.0]nonanylmethoxycarbonylamino)-5-oxopentanoyl]amino]acetic acid
CID 152857121
benzyl (4S)-5-[[5-[[5-[2-(2-methoxyethoxy)ethylamino]-2,5-dioxopentyl]amino]-2,5-dioxopentyl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate
CID 167536910
benzyl N-[(5S)-5-[[(2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoyl]amino]-6-[3-[2-[2-[3-[3-[2-(2-methoxyethoxy)ethoxy]propanoylamino]propoxy]ethoxy]ethoxy]propylamino]-6-oxohexyl]carbamate
CID 89391531
benzyl N-[(2S)-5-amino-1-[(2-azido-2-oxoethyl)amino]-1,5-dioxopentan-2-yl]carbamate
CID 175701089
benzyl N-[(2S)-1-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propylamino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate
CID 166915980
2-[[2-[[2-[[2-[[5-oxo-5-phenylmethoxy-2-(phenylmethoxycarbonylamino)pentanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetic acid
CID 172874798
benzyl N-[(4S)-1-amino-8-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-1,5,8-trioxooctan-4-yl]carbamate
CID 146789670
benzyl N-[2-[2-[2-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 170898622
(2,5-dioxopyrrolidin-1-yl) 2-[[5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]acetate
CID 88961626
benzyl N-[5-amino-1-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-1,5-dioxopentan-2-yl]carbamate;tert-butyl 4-[2-[2-[[5-amino-5-oxo-2-(3-phenylpropylamino)pentanoyl]amino]ethoxy]ethoxy]butanoate
CID 158814044

Frequently Asked Questions

What is the IUPAC name of benzyl N-[5-amino-1-[[2-[2-[2-[2-[[(1S,8R)-9-bicyclo[6.1.0]non-4-enyl]methoxycarbonylamino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate?
The IUPAC name of benzyl N-[5-amino-1-[[2-[2-[2-[2-[[(1S,8R)-9-bicyclo[6.1.0]non-4-enyl]methoxycarbonylamino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate (CID 163485314) is benzyl N-[5-amino-1-[[2-[2-[2-[2-[[(1S,8R)-9-bicyclo[6.1.0]non-4-enyl]methoxycarbonylamino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[5-amino-1-[[2-[2-[2-[2-[[(1S,8R)-9-bicyclo[6.1.0]non-4-enyl]methoxycarbonylamino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate?
The canonical SMILES for benzyl N-[5-amino-1-[[2-[2-[2-[2-[[(1S,8R)-9-bicyclo[6.1.0]non-4-enyl]methoxycarbonylamino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate is NC(=O)CCC(NC(=O)OCc1ccccc1)C(=O)NCC(=O)NCCOCCOCCNC(=O)OCC1[C@H]2CCC=CCC[C@@H]12.
What is the InChIKey of benzyl N-[5-amino-1-[[2-[2-[2-[2-[[(1S,8R)-9-bicyclo[6.1.0]non-4-enyl]methoxycarbonylamino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate?
The InChIKey is CIBHMNJPXOWJHY-HTTSFZEZSA-N. The full InChI is InChI=1S/C32H47N5O9/c33-28(38)13-12-27(37-32(42)45-21-23-8-4-3-5-9-23)30(40)36-20-29(39)34-14-16-43-18-19-44-17-15-35-31(41)46-22-26-24-10-6-1-2-7-11-25(24)26/h1-5,8-9,24-27H,6-7,10-22H2,(H2,33,38)(H,34,39)(H,35,41)(H,36,40)(H,37,42)/t24-,25+,26?,27?.
What are the key properties of benzyl N-[5-amino-1-[[2-[2-[2-[2-[[(1S,8R)-9-bicyclo[6.1.0]non-4-enyl]methoxycarbonylamino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate?
benzyl N-[5-amino-1-[[2-[2-[2-[2-[[(1S,8R)-9-bicyclo[6.1.0]non-4-enyl]methoxycarbonylamino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate has a molecular weight of 645.75 g/mol, XLogP of 1.53, 20 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[5-amino-1-[[2-[2-[2-[2-[[(1S,8R)-9-bicyclo[6.1.0]non-4-enyl]methoxycarbonylamino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate is sourced from PubChem (CID 163485314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).