[2-[[(2R)-5-amino-1-[[6-[[2-[[6-(methylamino)-6-oxohexyl]amino]-2-oxoethyl]-[2-oxo-2-(6-oxooctylamino)ethyl]amino]-6-oxohexyl]amino]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl] formate

C33H57N7O10 — CID 160915280

IUPAC[2-[[(2R)-5-amino-1-[[6-[[2-[[6-(methylamino)-6-oxohexyl]amino]-2-oxoethyl]-[2-oxo-2-(6-oxooctylamino)ethyl]amino]-6-oxohexyl]amino]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl] formate
SMILESCCC(=O)CCCCCNC(=O)CN(CC(=O)NCCCCCC(=O)NC)C(=O)CCCCCNC(=O)[C@@H](CCC(N)=O)NC(=O)COC=O
InChIInChI=1S/C33H57N7O10/c1-3-25(42)13-7-4-10-18-36-29(45)21-40(22-30(46)37-19-11-5-8-14-28(44)35-2)32(48)15-9-6-12-20-38-33(49)26(16-17-27(34)43)39-31(47)23-50-24-41/h24,26H,3-23H2,1-2H3,(H2,34,43)(H,35,44)(H,36,45)(H,37,46)(H,38,49)(H,39,47)/t26-/m1/s1
InChIKeySZNSCVWQBBIASH-AREMUKBSSA-N
MW711.86 g/mol
LogP-0.51
Rot. Bonds31

About [2-[[(2R)-5-amino-1-[[6-[[2-[[6-(methylamino)-6-oxohexyl]amino]-2-oxoethyl]-[2-oxo-2-(6-oxooctylamino)ethyl]amino]-6-oxohexyl]amino]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl] formate

[2-[[(2R)-5-amino-1-[[6-[[2-[[6-(methylamino)-6-oxohexyl]amino]-2-oxoethyl]-[2-oxo-2-(6-oxooctylamino)ethyl]amino]-6-oxohexyl]amino]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl] formate (PubChem CID 160915280) has the molecular formula C33H57N7O10 and a molecular weight of 711.86 g/mol. Its IUPAC name is [2-[[(2R)-5-amino-1-[[6-[[2-[[6-(methylamino)-6-oxohexyl]amino]-2-oxoethyl]-[2-oxo-2-(6-oxooctylamino)ethyl]amino]-6-oxohexyl]amino]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl] formate.

Molecular Properties

Compound Name[2-[[(2R)-5-amino-1-[[6-[[2-[[6-(methylamino)-6-oxohexyl]amino]-2-oxoethyl]-[2-oxo-2-(6-oxooctylamino)ethyl]amino]-6-oxohexyl]amino]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl] formate
PubChem CID160915280
Molecular FormulaC33H57N7O10
Molecular Weight711.86 g/mol
Exact Mass711.42
IUPAC Name[2-[[(2R)-5-amino-1-[[6-[[2-[[6-(methylamino)-6-oxohexyl]amino]-2-oxoethyl]-[2-oxo-2-(6-oxooctylamino)ethyl]amino]-6-oxohexyl]amino]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl] formate
SMILESCCC(=O)CCCCCNC(=O)CN(CC(=O)NCCCCCC(=O)NC)C(=O)CCCCCNC(=O)[C@@H](CCC(N)=O)NC(=O)COC=O
InChIInChI=1S/C33H57N7O10/c1-3-25(42)13-7-4-10-18-36-29(45)21-40(22-30(46)37-19-11-5-8-14-28(44)35-2)32(48)15-9-6-12-20-38-33(49)26(16-17-27(34)43)39-31(47)23-50-24-41/h24,26H,3-23H2,1-2H3,(H2,34,43)(H,35,44)(H,36,45)(H,37,46)(H,38,49)(H,39,47)/t26-/m1/s1
InChIKeySZNSCVWQBBIASH-AREMUKBSSA-N
XLogP-0.51
TPSA252.27 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds31
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.86
LogP ≤ 5-0.51
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [2-[[(2R)-5-amino-1-[[6-[[2-[[6-(methylamino)-6-oxohexyl]amino]-2-oxoethyl]-[2-oxo-2-(6-oxooctylamino)ethyl]amino]-6-oxohexyl]amino]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl] formate with MolForge

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Related Compounds

N-(2,9-dioxoundecyl)-N'-methyl-N-[2-[[6-(methylamino)-6-oxohexyl]amino]-2-oxoethyl]-4-oxononanediamide;N-[2-(methylamino)-2-oxoethyl]-N-(2-oxobutyl)butanamide;N'-methyl-N-[2-(methylamino)-2-oxoethyl]-4-oxo-N-(2-oxobutyl)nonanediamide
CID 161119382
CID 168891729
CID 168891729
CID 174074733
CID 174074733
N-methyl-N'-[(5S)-5-[[6-(methylamino)-6-oxohexanoyl]amino]-6-oxo-6-[[6-oxo-6-(propan-2-ylamino)hexyl]amino]hexyl]hexanediamide
CID 118013521
ethane;N-methyl-6-(propanoylamino)hexanamide
CID 145098119
(2S)-2-(dodecanoylamino)-N,N'-dioctylpentanediamide
CID 71380986
(2S)-2-(hexanoylamino)-N,N'-dioctadecylpentanediamide
CID 71380985
11-(propanoylamino)undecanamide
CID 89244012
methyl N-[(2S)-1-[[3-[bis[2-[(6-amino-5-methyl-6-oxohexyl)amino]-2-oxoethyl]amino]-3-oxopropyl]amino]-6-(methoxycarbonylamino)-1-oxohexan-2-yl]carbamate
CID 158005504
methyl N-[(2S)-1-[[3-[[2-[[6-amino-5-(methylamino)-6-oxohexyl]amino]-2-oxoethyl]-[2-[[5-amino-4-(methylamino)-5-oxopentyl]amino]-2-oxoethyl]amino]-3-oxopropyl]amino]-6-(methoxycarbonylamino)-1-oxohexan-2-yl]carbamate
CID 58455940
(2S)-6-[[2-[[2-[[(5S)-6-amino-5-methyl-6-oxohexyl]amino]-2-oxoethyl]-[3-[[(2S)-2,6-diacetamidohexanoyl]amino]propanoyl]amino]acetyl]amino]-2-methylhexanamide
CID 91281106
(2S)-N,N'-dibutyl-2-(octanoylamino)pentanediamide
CID 71362769

Frequently Asked Questions

What is the IUPAC name of [2-[[(2R)-5-amino-1-[[6-[[2-[[6-(methylamino)-6-oxohexyl]amino]-2-oxoethyl]-[2-oxo-2-(6-oxooctylamino)ethyl]amino]-6-oxohexyl]amino]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl] formate?
The IUPAC name of [2-[[(2R)-5-amino-1-[[6-[[2-[[6-(methylamino)-6-oxohexyl]amino]-2-oxoethyl]-[2-oxo-2-(6-oxooctylamino)ethyl]amino]-6-oxohexyl]amino]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl] formate (CID 160915280) is [2-[[(2R)-5-amino-1-[[6-[[2-[[6-(methylamino)-6-oxohexyl]amino]-2-oxoethyl]-[2-oxo-2-(6-oxooctylamino)ethyl]amino]-6-oxohexyl]amino]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl] formate.
What is the SMILES notation for [2-[[(2R)-5-amino-1-[[6-[[2-[[6-(methylamino)-6-oxohexyl]amino]-2-oxoethyl]-[2-oxo-2-(6-oxooctylamino)ethyl]amino]-6-oxohexyl]amino]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl] formate?
The canonical SMILES for [2-[[(2R)-5-amino-1-[[6-[[2-[[6-(methylamino)-6-oxohexyl]amino]-2-oxoethyl]-[2-oxo-2-(6-oxooctylamino)ethyl]amino]-6-oxohexyl]amino]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl] formate is CCC(=O)CCCCCNC(=O)CN(CC(=O)NCCCCCC(=O)NC)C(=O)CCCCCNC(=O)[C@@H](CCC(N)=O)NC(=O)COC=O.
What is the InChIKey of [2-[[(2R)-5-amino-1-[[6-[[2-[[6-(methylamino)-6-oxohexyl]amino]-2-oxoethyl]-[2-oxo-2-(6-oxooctylamino)ethyl]amino]-6-oxohexyl]amino]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl] formate?
The InChIKey is SZNSCVWQBBIASH-AREMUKBSSA-N. The full InChI is InChI=1S/C33H57N7O10/c1-3-25(42)13-7-4-10-18-36-29(45)21-40(22-30(46)37-19-11-5-8-14-28(44)35-2)32(48)15-9-6-12-20-38-33(49)26(16-17-27(34)43)39-31(47)23-50-24-41/h24,26H,3-23H2,1-2H3,(H2,34,43)(H,35,44)(H,36,45)(H,37,46)(H,38,49)(H,39,47)/t26-/m1/s1.
What are the key properties of [2-[[(2R)-5-amino-1-[[6-[[2-[[6-(methylamino)-6-oxohexyl]amino]-2-oxoethyl]-[2-oxo-2-(6-oxooctylamino)ethyl]amino]-6-oxohexyl]amino]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl] formate?
[2-[[(2R)-5-amino-1-[[6-[[2-[[6-(methylamino)-6-oxohexyl]amino]-2-oxoethyl]-[2-oxo-2-(6-oxooctylamino)ethyl]amino]-6-oxohexyl]amino]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl] formate has a molecular weight of 711.86 g/mol, XLogP of -0.51, 31 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2R)-5-amino-1-[[6-[[2-[[6-(methylamino)-6-oxohexyl]amino]-2-oxoethyl]-[2-oxo-2-(6-oxooctylamino)ethyl]amino]-6-oxohexyl]amino]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl] formate is sourced from PubChem (CID 160915280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).