N-[5-[2,6-bis(3-sulfanylpropanoylamino)hexanoylamino]-6-[[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]amino]-6-oxohexyl]-2,6-bis(3-sulfanylpropanoylamino)hexanamide

C39H73N7O8S4 — CID 146587727

IUPACN-[5-[2,6-bis(3-sulfanylpropanoylamino)hexanoylamino]-6-[[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]amino]-6-oxohexyl]-2,6-bis(3-sulfanylpropanoylamino)hexanamide
SMILESCC(C)(CCOC(C)(C)C)NC(=O)C(CCCCNC(=O)C(CCCCNC(=O)CCS)NC(=O)CCS)NC(=O)C(CCCCNC(=O)CCS)NC(=O)CCS
InChIInChI=1S/C39H73N7O8S4/c1-38(2,3)54-23-19-39(4,5)46-37(53)30(45-36(52)29(44-34(50)18-27-58)13-7-10-21-41-32(48)16-25-56)14-8-11-22-42-35(51)28(43-33(49)17-26-57)12-6-9-20-40-31(47)15-24-55/h28-30,55-58H,6-27H2,1-5H3,(H,40,47)(H,41,48)(H,42,51)(H,43,49)(H,44,50)(H,45,52)(H,46,53)
InChIKeyQTGIIDSMUMQMPK-UHFFFAOYSA-N
MW896.32 g/mol
LogP2.68
Rot. Bonds33

About N-[5-[2,6-bis(3-sulfanylpropanoylamino)hexanoylamino]-6-[[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]amino]-6-oxohexyl]-2,6-bis(3-sulfanylpropanoylamino)hexanamide

N-[5-[2,6-bis(3-sulfanylpropanoylamino)hexanoylamino]-6-[[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]amino]-6-oxohexyl]-2,6-bis(3-sulfanylpropanoylamino)hexanamide (PubChem CID 146587727) has the molecular formula C39H73N7O8S4 and a molecular weight of 896.32 g/mol. Its IUPAC name is N-[5-[2,6-bis(3-sulfanylpropanoylamino)hexanoylamino]-6-[[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]amino]-6-oxohexyl]-2,6-bis(3-sulfanylpropanoylamino)hexanamide.

Molecular Properties

Compound NameN-[5-[2,6-bis(3-sulfanylpropanoylamino)hexanoylamino]-6-[[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]amino]-6-oxohexyl]-2,6-bis(3-sulfanylpropanoylamino)hexanamide
PubChem CID146587727
Molecular FormulaC39H73N7O8S4
Molecular Weight896.32 g/mol
Exact Mass895.44
IUPAC NameN-[5-[2,6-bis(3-sulfanylpropanoylamino)hexanoylamino]-6-[[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]amino]-6-oxohexyl]-2,6-bis(3-sulfanylpropanoylamino)hexanamide
SMILESCC(C)(CCOC(C)(C)C)NC(=O)C(CCCCNC(=O)C(CCCCNC(=O)CCS)NC(=O)CCS)NC(=O)C(CCCCNC(=O)CCS)NC(=O)CCS
InChIInChI=1S/C39H73N7O8S4/c1-38(2,3)54-23-19-39(4,5)46-37(53)30(45-36(52)29(44-34(50)18-27-58)13-7-10-21-41-32(48)16-25-56)14-8-11-22-42-35(51)28(43-33(49)17-26-57)12-6-9-20-40-31(47)15-24-55/h28-30,55-58H,6-27H2,1-5H3,(H,40,47)(H,41,48)(H,42,51)(H,43,49)(H,44,50)(H,45,52)(H,46,53)
InChIKeyQTGIIDSMUMQMPK-UHFFFAOYSA-N
XLogP2.68
TPSA212.93 Ų
H-Bond Donors11
H-Bond Acceptors12
Rotatable Bonds33
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500896.32
LogP ≤ 52.68
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze N-[5-[2,6-bis(3-sulfanylpropanoylamino)hexanoylamino]-6-[[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]amino]-6-oxohexyl]-2,6-bis(3-sulfanylpropanoylamino)hexanamide with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2,6-bis[2,6-bis(3-sulfanylpropanoylamino)hexanoylamino]hexanoate
CID 89168043
2,6-bis(3-sulfanylpropanoylamino)hexanoic acid
CID 89167992
(2S)-2-formamido-6-[[4-(3-formamido-3-methylbutoxy)-4-methylpentanoyl]amino]-N-(2,5,5-trimethylhexan-2-yl)hexanamide
CID 138527060
tert-butyl N-[2-[3-[[6-[[2-[4-(4-amino-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxyacetyl]amino]-2-[[2-[4-(4-methoxy-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxyacetyl]amino]hexanoyl]amino]-3-methylbutoxy]propan-2-yl]carbamate;ethane
CID 145317463
tert-butyl N-[6-[[6-[[6-(ethylamino)-1-[[6-(ethylamino)-1-[[6-(ethylamino)-1-[[6-(ethylamino)-1-[[6-(ethylamino)-1-[[6-(ethylamino)-6-oxohexyl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-6-oxohexyl]amino]-6-oxohexyl]carbamate
CID 59809136
(2S)-2-[[2-(3-aminobutoxy)acetyl]amino]-N-[(2S)-6-[[2-(2-aminoethoxy)acetyl]amino]-1-[[(2S)-6-[[2-(2-aminoethoxy)acetyl]amino]-1-[[4-(2-aminopropan-2-yloxy)-2-methylbutan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]-6-[3-(2-aminoethoxy)butanoylamino]hexanamide
CID 129176058
4-butyl-N-[2-methyl-4-[3-methyl-6-[[6-methyl-1-[[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]amino]-1,5-dioxododecan-2-yl]amino]-6-oxohexan-3-yl]oxybutan-2-yl]decanamide
CID 139307276
N-[(5S)-5-(6,6-dimethylheptanoylamino)-6-[[6-[(7,7-dimethyl-6-oxooctyl)amino]-6-oxohexyl]amino]-6-oxohexyl]-6,6-dimethylheptanamide
CID 135302695
N-[1-[[1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-(methylamino)-N'-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]pentanediamide;ethane
CID 171843511
tert-butyl N-[(2S)-1-[[(2S)-1-[12-[[(2S)-2,6-bis[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]hexanoyl]amino]dodecylamino]-6-[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-1-oxohexan-2-yl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate
CID 101370072
6-formamido-2-[[2-[4-(4-methoxy-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxyacetyl]amino]-N-(2-methyl-4-propan-2-yloxybutan-2-yl)hexanamide
CID 129180464
4-[[(2S)-2-[[4-[[(2S)-1-(3-carboxypropylamino)-1-oxo-6-[(2-propan-2-yloxyacetyl)amino]hexan-2-yl]amino]-4-oxobutanoyl]amino]-6-[(2-propan-2-yloxyacetyl)amino]hexanoyl]amino]butanoic acid
CID 167304069

Frequently Asked Questions

What is the IUPAC name of N-[5-[2,6-bis(3-sulfanylpropanoylamino)hexanoylamino]-6-[[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]amino]-6-oxohexyl]-2,6-bis(3-sulfanylpropanoylamino)hexanamide?
The IUPAC name of N-[5-[2,6-bis(3-sulfanylpropanoylamino)hexanoylamino]-6-[[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]amino]-6-oxohexyl]-2,6-bis(3-sulfanylpropanoylamino)hexanamide (CID 146587727) is N-[5-[2,6-bis(3-sulfanylpropanoylamino)hexanoylamino]-6-[[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]amino]-6-oxohexyl]-2,6-bis(3-sulfanylpropanoylamino)hexanamide.
What is the SMILES notation for N-[5-[2,6-bis(3-sulfanylpropanoylamino)hexanoylamino]-6-[[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]amino]-6-oxohexyl]-2,6-bis(3-sulfanylpropanoylamino)hexanamide?
The canonical SMILES for N-[5-[2,6-bis(3-sulfanylpropanoylamino)hexanoylamino]-6-[[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]amino]-6-oxohexyl]-2,6-bis(3-sulfanylpropanoylamino)hexanamide is CC(C)(CCOC(C)(C)C)NC(=O)C(CCCCNC(=O)C(CCCCNC(=O)CCS)NC(=O)CCS)NC(=O)C(CCCCNC(=O)CCS)NC(=O)CCS.
What is the InChIKey of N-[5-[2,6-bis(3-sulfanylpropanoylamino)hexanoylamino]-6-[[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]amino]-6-oxohexyl]-2,6-bis(3-sulfanylpropanoylamino)hexanamide?
The InChIKey is QTGIIDSMUMQMPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H73N7O8S4/c1-38(2,3)54-23-19-39(4,5)46-37(53)30(45-36(52)29(44-34(50)18-27-58)13-7-10-21-41-32(48)16-25-56)14-8-11-22-42-35(51)28(43-33(49)17-26-57)12-6-9-20-40-31(47)15-24-55/h28-30,55-58H,6-27H2,1-5H3,(H,40,47)(H,41,48)(H,42,51)(H,43,49)(H,44,50)(H,45,52)(H,46,53).
What are the key properties of N-[5-[2,6-bis(3-sulfanylpropanoylamino)hexanoylamino]-6-[[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]amino]-6-oxohexyl]-2,6-bis(3-sulfanylpropanoylamino)hexanamide?
N-[5-[2,6-bis(3-sulfanylpropanoylamino)hexanoylamino]-6-[[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]amino]-6-oxohexyl]-2,6-bis(3-sulfanylpropanoylamino)hexanamide has a molecular weight of 896.32 g/mol, XLogP of 2.68, 33 rotatable bonds, 11 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2,6-bis(3-sulfanylpropanoylamino)hexanoylamino]-6-[[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]amino]-6-oxohexyl]-2,6-bis(3-sulfanylpropanoylamino)hexanamide is sourced from PubChem (CID 146587727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).