1-N,3-N,7-N-tris[2-(2-aminooxyethoxy)ethyl]-7-[[4-[methyl(methylsulfanyl)phosphoryl]oxycyclohexanecarbonyl]amino]-4-oxoheptane-1,3,7-tricarboxamide

C31H60N7O13PS — CID 174337594

IUPAC1-N,3-N,7-N-tris[2-(2-aminooxyethoxy)ethyl]-7-[[4-[methyl(methylsulfanyl)phosphoryl]oxycyclohexanecarbonyl]amino]-4-oxoheptane-1,3,7-tricarboxamide
SMILESCSP(C)(=O)OC1CCC(C(=O)NC(CCC(=O)C(CCC(=O)NCCOCCON)C(=O)NCCOCCON)C(=O)NCCOCCON)CC1
InChIInChI=1S/C31H60N7O13PS/c1-52(44,53-2)51-24-5-3-23(4-6-24)29(41)38-26(31(43)37-13-16-47-19-22-50-34)8-9-27(39)25(30(42)36-12-15-46-18-21-49-33)7-10-28(40)35-11-14-45-17-20-48-32/h23-26H,3-22,32-34H2,1-2H3,(H,35,40)(H,36,42)(H,37,43)(H,38,41)
InChIKeyRKYKESNECYMQKC-UHFFFAOYSA-N
MW801.90 g/mol
LogP-0.95
Rot. Bonds32

About 1-N,3-N,7-N-tris[2-(2-aminooxyethoxy)ethyl]-7-[[4-[methyl(methylsulfanyl)phosphoryl]oxycyclohexanecarbonyl]amino]-4-oxoheptane-1,3,7-tricarboxamide

1-N,3-N,7-N-tris[2-(2-aminooxyethoxy)ethyl]-7-[[4-[methyl(methylsulfanyl)phosphoryl]oxycyclohexanecarbonyl]amino]-4-oxoheptane-1,3,7-tricarboxamide (PubChem CID 174337594) has the molecular formula C31H60N7O13PS and a molecular weight of 801.90 g/mol. Its IUPAC name is 1-N,3-N,7-N-tris[2-(2-aminooxyethoxy)ethyl]-7-[[4-[methyl(methylsulfanyl)phosphoryl]oxycyclohexanecarbonyl]amino]-4-oxoheptane-1,3,7-tricarboxamide.

Molecular Properties

Compound Name1-N,3-N,7-N-tris[2-(2-aminooxyethoxy)ethyl]-7-[[4-[methyl(methylsulfanyl)phosphoryl]oxycyclohexanecarbonyl]amino]-4-oxoheptane-1,3,7-tricarboxamide
PubChem CID174337594
Molecular FormulaC31H60N7O13PS
Molecular Weight801.90 g/mol
Exact Mass801.37
IUPAC Name1-N,3-N,7-N-tris[2-(2-aminooxyethoxy)ethyl]-7-[[4-[methyl(methylsulfanyl)phosphoryl]oxycyclohexanecarbonyl]amino]-4-oxoheptane-1,3,7-tricarboxamide
SMILESCSP(C)(=O)OC1CCC(C(=O)NC(CCC(=O)C(CCC(=O)NCCOCCON)C(=O)NCCOCCON)C(=O)NCCOCCON)CC1
InChIInChI=1S/C31H60N7O13PS/c1-52(44,53-2)51-24-5-3-23(4-6-24)29(41)38-26(31(43)37-13-16-47-19-22-50-34)8-9-27(39)25(30(42)36-12-15-46-18-21-49-33)7-10-28(40)35-11-14-45-17-20-48-32/h23-26H,3-22,32-34H2,1-2H3,(H,35,40)(H,36,42)(H,37,43)(H,38,41)
InChIKeyRKYKESNECYMQKC-UHFFFAOYSA-N
XLogP-0.95
TPSA293.21 Ų
H-Bond Donors7
H-Bond Acceptors17
Rotatable Bonds32
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500801.90
LogP ≤ 5-0.95
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 1-N,3-N,7-N-tris[2-(2-aminooxyethoxy)ethyl]-7-[[4-[methyl(methylsulfanyl)phosphoryl]oxycyclohexanecarbonyl]amino]-4-oxoheptane-1,3,7-tricarboxamide with MolForge

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Related Compounds

1-N,3-N,8-N-tris[2-(2-methoxyethoxy)ethyl]-8-[[4-[methylsulfanyl(propan-2-yl)phosphoryl]oxycyclohexanecarbonyl]amino]-5-oxooctane-1,3,8-tricarboxamide
CID 174336699
N,N'-bis[2-[2-[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]-2-[[5-[2-[2-[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-4-[[4-[hydroxy(propan-2-yloxy)phosphinothioyl]oxycyclohexanecarbonyl]amino]-5-oxopentanoyl]amino]pentanediamide
CID 177070307
N-[6-[[6-[2-(2-aminooxyethoxy)ethylamino]-6-oxohexyl]amino]-5-[bis[2-[[6-[2-(2-aminooxyethoxy)ethylamino]-6-oxohexyl]amino]-2-oxoethyl]amino]-6-oxohexyl]-4-[ethyl(hydroxy)phosphinothioyl]oxycyclohexane-1-carboxamide
CID 146274056
N,N'-bis[2-(2-aminooxyethoxy)ethyl]-2-[[5-[2-(2-aminooxyethoxy)ethylamino]-4-[3-[2-[2-[2-[2-[ethyl(hydroxy)phosphinothioyl]oxyethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoyl]amino]pentanediamide
CID 139427495
20-[[4-[[(1S)-1-carboxy-4-[2-(2-ethoxyethoxy)ethylamino]-4-oxobutyl]carbamoyl]cyclohexyl]methylamino]-20-oxoicosanoic acid
CID 122550514
N,N'-bis[2-(2-aminooxyethoxy)ethyl]-2-[[5-[2-(2-aminooxyethoxy)ethylamino]-4-[(4-ethoxy-4-methylpentanoyl)amino]-5-oxopentanoyl]amino]pentanediamide
CID 126761941
[4-[[4-[(2S)-3-[2-(2-aminooxyethoxy)ethylamino]-2-[bis[2-[2-(2-aminooxyethoxy)ethylamino]-2-oxoethyl]amino]-3-oxopropyl]phenyl]methylcarbamoyl]cyclohexyl]oxy-methylphosphinic acid
CID 126762086
[4-[[4-[(2R)-3-[2-(2-aminooxyethoxy)ethylamino]-2-[bis[2-[2-(2-aminooxyethoxy)ethylamino]-2-oxoethyl]amino]-3-oxopropyl]phenyl]methylcarbamoyl]cyclohexyl]oxy-methylphosphinic acid
CID 126761995
[5-acetamido-6-[2-[2-[[5-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-4-[[5-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-4-[(4-hydroxycyclohexanecarbonyl)amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]ethoxy]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate
CID 134314333
N,N'-bis[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]-2-[[5-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-4-[[4-[(2-methylpropan-2-yl)oxy]cyclohexanecarbonyl]amino]-5-oxopentanoyl]amino]pentanediamide
CID 134310122
6-[[5-[[1,10-bis[2-(2-aminooxyethoxy)ethylamino]-7-[2-(2-aminooxyethoxy)ethylcarbamoyl]-1,5,10-trioxodecan-2-yl]amino]-5-oxopentanoyl]amino]hexoxy-methylphosphinic acid
CID 155134875
(2S)-5-[[(2S)-1-[2-[2-[2-[[2-(2-aminoethylamino)-2-oxoethyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-5,5-dihydroxy-1-oxopentan-2-yl]amino]-2-[[4-[(iodoamino)methyl]cyclohexanecarbonyl]amino]-5-oxopentanoic acid
CID 163670864

Frequently Asked Questions

What is the IUPAC name of 1-N,3-N,7-N-tris[2-(2-aminooxyethoxy)ethyl]-7-[[4-[methyl(methylsulfanyl)phosphoryl]oxycyclohexanecarbonyl]amino]-4-oxoheptane-1,3,7-tricarboxamide?
The IUPAC name of 1-N,3-N,7-N-tris[2-(2-aminooxyethoxy)ethyl]-7-[[4-[methyl(methylsulfanyl)phosphoryl]oxycyclohexanecarbonyl]amino]-4-oxoheptane-1,3,7-tricarboxamide (CID 174337594) is 1-N,3-N,7-N-tris[2-(2-aminooxyethoxy)ethyl]-7-[[4-[methyl(methylsulfanyl)phosphoryl]oxycyclohexanecarbonyl]amino]-4-oxoheptane-1,3,7-tricarboxamide.
What is the SMILES notation for 1-N,3-N,7-N-tris[2-(2-aminooxyethoxy)ethyl]-7-[[4-[methyl(methylsulfanyl)phosphoryl]oxycyclohexanecarbonyl]amino]-4-oxoheptane-1,3,7-tricarboxamide?
The canonical SMILES for 1-N,3-N,7-N-tris[2-(2-aminooxyethoxy)ethyl]-7-[[4-[methyl(methylsulfanyl)phosphoryl]oxycyclohexanecarbonyl]amino]-4-oxoheptane-1,3,7-tricarboxamide is CSP(C)(=O)OC1CCC(C(=O)NC(CCC(=O)C(CCC(=O)NCCOCCON)C(=O)NCCOCCON)C(=O)NCCOCCON)CC1.
What is the InChIKey of 1-N,3-N,7-N-tris[2-(2-aminooxyethoxy)ethyl]-7-[[4-[methyl(methylsulfanyl)phosphoryl]oxycyclohexanecarbonyl]amino]-4-oxoheptane-1,3,7-tricarboxamide?
The InChIKey is RKYKESNECYMQKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H60N7O13PS/c1-52(44,53-2)51-24-5-3-23(4-6-24)29(41)38-26(31(43)37-13-16-47-19-22-50-34)8-9-27(39)25(30(42)36-12-15-46-18-21-49-33)7-10-28(40)35-11-14-45-17-20-48-32/h23-26H,3-22,32-34H2,1-2H3,(H,35,40)(H,36,42)(H,37,43)(H,38,41).
What are the key properties of 1-N,3-N,7-N-tris[2-(2-aminooxyethoxy)ethyl]-7-[[4-[methyl(methylsulfanyl)phosphoryl]oxycyclohexanecarbonyl]amino]-4-oxoheptane-1,3,7-tricarboxamide?
1-N,3-N,7-N-tris[2-(2-aminooxyethoxy)ethyl]-7-[[4-[methyl(methylsulfanyl)phosphoryl]oxycyclohexanecarbonyl]amino]-4-oxoheptane-1,3,7-tricarboxamide has a molecular weight of 801.90 g/mol, XLogP of -0.95, 32 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,3-N,7-N-tris[2-(2-aminooxyethoxy)ethyl]-7-[[4-[methyl(methylsulfanyl)phosphoryl]oxycyclohexanecarbonyl]amino]-4-oxoheptane-1,3,7-tricarboxamide is sourced from PubChem (CID 174337594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).