(2S)-N'-[(2S,3S,4S,5R,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]-N-[2-[2-(3-oxobutoxy)ethoxy]ethyl]butanediamide;methane

C35H57N7O11 — CID 159120542

IUPAC(2S)-N'-[(2S,3S,4S,5R,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]-N-[2-[2-(3-oxobutoxy)ethoxy]ethyl]butanediamide;methane
SMILESC.CNN(C)Cc1cc2ccccc2n1CCC(=O)N[C@@H](CC(=O)N[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1NC(C)=O)C(=O)NCCOCCOCCC(C)=O
InChIInChI=1S/C34H53N7O11.CH4/c1-21(43)10-13-50-15-16-51-14-11-36-33(49)25(18-29(46)39-34-30(37-22(2)44)32(48)31(47)27(20-42)52-34)38-28(45)9-12-41-24(19-40(4)35-3)17-23-7-5-6-8-26(23)41;/h5-8,17,25,27,30-32,34-35,42,47-48H,9-16,18-20H2,1-4H3,(H,36,49)(H,37,44)(H,38,45)(H,39,46);1H4/t25-,27-,30-,31-,32-,34-;/m0./s1
InChIKeyKFQIWEJOJMJFBB-IGQUOQJQSA-N
MW751.88 g/mol
LogP-1.70
Rot. Bonds22

About (2S)-N'-[(2S,3S,4S,5R,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]-N-[2-[2-(3-oxobutoxy)ethoxy]ethyl]butanediamide;methane

(2S)-N'-[(2S,3S,4S,5R,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]-N-[2-[2-(3-oxobutoxy)ethoxy]ethyl]butanediamide;methane (PubChem CID 159120542) has the molecular formula C35H57N7O11 and a molecular weight of 751.88 g/mol. Its IUPAC name is (2S)-N'-[(2S,3S,4S,5R,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]-N-[2-[2-(3-oxobutoxy)ethoxy]ethyl]butanediamide;methane.

Molecular Properties

Compound Name(2S)-N'-[(2S,3S,4S,5R,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]-N-[2-[2-(3-oxobutoxy)ethoxy]ethyl]butanediamide;methane
PubChem CID159120542
Molecular FormulaC35H57N7O11
Molecular Weight751.88 g/mol
Exact Mass751.41
IUPAC Name(2S)-N'-[(2S,3S,4S,5R,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]-N-[2-[2-(3-oxobutoxy)ethoxy]ethyl]butanediamide;methane
SMILESC.CNN(C)Cc1cc2ccccc2n1CCC(=O)N[C@@H](CC(=O)N[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1NC(C)=O)C(=O)NCCOCCOCCC(C)=O
InChIInChI=1S/C34H53N7O11.CH4/c1-21(43)10-13-50-15-16-51-14-11-36-33(49)25(18-29(46)39-34-30(37-22(2)44)32(48)31(47)27(20-42)52-34)38-28(45)9-12-41-24(19-40(4)35-3)17-23-7-5-6-8-26(23)41;/h5-8,17,25,27,30-32,34-35,42,47-48H,9-16,18-20H2,1-4H3,(H,36,49)(H,37,44)(H,38,45)(H,39,46);1H4/t25-,27-,30-,31-,32-,34-;/m0./s1
InChIKeyKFQIWEJOJMJFBB-IGQUOQJQSA-N
XLogP-1.70
TPSA242.05 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds22
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500751.88
LogP ≤ 5-1.70
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze (2S)-N'-[(2S,3S,4S,5R,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]-N-[2-[2-(3-oxobutoxy)ethoxy]ethyl]butanediamide;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N'-[(2S,3S,4S,5R,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]-N-[2-[2-(3-oxobutoxy)ethoxy]ethyl]butanediamide;methane?
The IUPAC name of (2S)-N'-[(2S,3S,4S,5R,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]-N-[2-[2-(3-oxobutoxy)ethoxy]ethyl]butanediamide;methane (CID 159120542) is (2S)-N'-[(2S,3S,4S,5R,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]-N-[2-[2-(3-oxobutoxy)ethoxy]ethyl]butanediamide;methane.
What is the SMILES notation for (2S)-N'-[(2S,3S,4S,5R,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]-N-[2-[2-(3-oxobutoxy)ethoxy]ethyl]butanediamide;methane?
The canonical SMILES for (2S)-N'-[(2S,3S,4S,5R,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]-N-[2-[2-(3-oxobutoxy)ethoxy]ethyl]butanediamide;methane is C.CNN(C)Cc1cc2ccccc2n1CCC(=O)N[C@@H](CC(=O)N[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1NC(C)=O)C(=O)NCCOCCOCCC(C)=O.
What is the InChIKey of (2S)-N'-[(2S,3S,4S,5R,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]-N-[2-[2-(3-oxobutoxy)ethoxy]ethyl]butanediamide;methane?
The InChIKey is KFQIWEJOJMJFBB-IGQUOQJQSA-N. The full InChI is InChI=1S/C34H53N7O11.CH4/c1-21(43)10-13-50-15-16-51-14-11-36-33(49)25(18-29(46)39-34-30(37-22(2)44)32(48)31(47)27(20-42)52-34)38-28(45)9-12-41-24(19-40(4)35-3)17-23-7-5-6-8-26(23)41;/h5-8,17,25,27,30-32,34-35,42,47-48H,9-16,18-20H2,1-4H3,(H,36,49)(H,37,44)(H,38,45)(H,39,46);1H4/t25-,27-,30-,31-,32-,34-;/m0./s1.
What are the key properties of (2S)-N'-[(2S,3S,4S,5R,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]-N-[2-[2-(3-oxobutoxy)ethoxy]ethyl]butanediamide;methane?
(2S)-N'-[(2S,3S,4S,5R,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]-N-[2-[2-(3-oxobutoxy)ethoxy]ethyl]butanediamide;methane has a molecular weight of 751.88 g/mol, XLogP of -1.70, 22 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N'-[(2S,3S,4S,5R,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]-N-[2-[2-(3-oxobutoxy)ethoxy]ethyl]butanediamide;methane is sourced from PubChem (CID 159120542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).