2-[[2-acetamido-3-[1-[3-[[5-[[2-acetamido-6-(propanoylamino)hexanoyl]amino]-6-amino-6-oxohexyl]amino]-3-oxopropyl]-2,5-dihydroxypyrrol-3-yl]sulfanylpropanoyl]amino]-6-amino-N-methylhexanamide

C36H62N10O10S — CID 123513175

IUPAC2-[[2-acetamido-3-[1-[3-[[5-[[2-acetamido-6-(propanoylamino)hexanoyl]amino]-6-amino-6-oxohexyl]amino]-3-oxopropyl]-2,5-dihydroxypyrrol-3-yl]sulfanylpropanoyl]amino]-6-amino-N-methylhexanamide
SMILESCCC(=O)NCCCCC(NC(C)=O)C(=O)NC(CCCCNC(=O)CCn1c(O)cc(SCC(NC(C)=O)C(=O)NC(CCCCN)C(=O)NC)c1O)C(N)=O
InChIInChI=1S/C36H62N10O10S/c1-5-29(49)40-17-11-8-14-26(42-22(2)47)34(54)44-24(32(38)52)12-7-10-18-41-30(50)15-19-46-31(51)20-28(36(46)56)57-21-27(43-23(3)48)35(55)45-25(33(53)39-4)13-6-9-16-37/h20,24-27,51,56H,5-19,21,37H2,1-4H3,(H2,38,52)(H,39,53)(H,40,49)(H,41,50)(H,42,47)(H,43,48)(H,44,54)(H,45,55)
InChIKeyJALJCRWLJRWINB-UHFFFAOYSA-N
MW827.02 g/mol
LogP-1.30
Rot. Bonds29

About 2-[[2-acetamido-3-[1-[3-[[5-[[2-acetamido-6-(propanoylamino)hexanoyl]amino]-6-amino-6-oxohexyl]amino]-3-oxopropyl]-2,5-dihydroxypyrrol-3-yl]sulfanylpropanoyl]amino]-6-amino-N-methylhexanamide

2-[[2-acetamido-3-[1-[3-[[5-[[2-acetamido-6-(propanoylamino)hexanoyl]amino]-6-amino-6-oxohexyl]amino]-3-oxopropyl]-2,5-dihydroxypyrrol-3-yl]sulfanylpropanoyl]amino]-6-amino-N-methylhexanamide (PubChem CID 123513175) has the molecular formula C36H62N10O10S and a molecular weight of 827.02 g/mol. Its IUPAC name is 2-[[2-acetamido-3-[1-[3-[[5-[[2-acetamido-6-(propanoylamino)hexanoyl]amino]-6-amino-6-oxohexyl]amino]-3-oxopropyl]-2,5-dihydroxypyrrol-3-yl]sulfanylpropanoyl]amino]-6-amino-N-methylhexanamide.

Molecular Properties

Compound Name2-[[2-acetamido-3-[1-[3-[[5-[[2-acetamido-6-(propanoylamino)hexanoyl]amino]-6-amino-6-oxohexyl]amino]-3-oxopropyl]-2,5-dihydroxypyrrol-3-yl]sulfanylpropanoyl]amino]-6-amino-N-methylhexanamide
PubChem CID123513175
Molecular FormulaC36H62N10O10S
Molecular Weight827.02 g/mol
Exact Mass826.44
IUPAC Name2-[[2-acetamido-3-[1-[3-[[5-[[2-acetamido-6-(propanoylamino)hexanoyl]amino]-6-amino-6-oxohexyl]amino]-3-oxopropyl]-2,5-dihydroxypyrrol-3-yl]sulfanylpropanoyl]amino]-6-amino-N-methylhexanamide
SMILESCCC(=O)NCCCCC(NC(C)=O)C(=O)NC(CCCCNC(=O)CCn1c(O)cc(SCC(NC(C)=O)C(=O)NC(CCCCN)C(=O)NC)c1O)C(N)=O
InChIInChI=1S/C36H62N10O10S/c1-5-29(49)40-17-11-8-14-26(42-22(2)47)34(54)44-24(32(38)52)12-7-10-18-41-30(50)15-19-46-31(51)20-28(36(46)56)57-21-27(43-23(3)48)35(55)45-25(33(53)39-4)13-6-9-16-37/h20,24-27,51,56H,5-19,21,37H2,1-4H3,(H2,38,52)(H,39,53)(H,40,49)(H,41,50)(H,42,47)(H,43,48)(H,44,54)(H,45,55)
InChIKeyJALJCRWLJRWINB-UHFFFAOYSA-N
XLogP-1.30
TPSA318.20 Ų
H-Bond Donors11
H-Bond Acceptors13
Rotatable Bonds29
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500827.02
LogP ≤ 5-1.30
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 2-[[2-acetamido-3-[1-[3-[[5-[[2-acetamido-6-(propanoylamino)hexanoyl]amino]-6-amino-6-oxohexyl]amino]-3-oxopropyl]-2,5-dihydroxypyrrol-3-yl]sulfanylpropanoyl]amino]-6-amino-N-methylhexanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-acetamido-3-[1-[3-[[5-[[2-acetamido-6-(propanoylamino)hexanoyl]amino]-6-amino-6-oxohexyl]amino]-3-oxopropyl]-2,5-dihydroxypyrrol-3-yl]sulfanylpropanoyl]amino]-6-amino-N-methylhexanamide?
The IUPAC name of 2-[[2-acetamido-3-[1-[3-[[5-[[2-acetamido-6-(propanoylamino)hexanoyl]amino]-6-amino-6-oxohexyl]amino]-3-oxopropyl]-2,5-dihydroxypyrrol-3-yl]sulfanylpropanoyl]amino]-6-amino-N-methylhexanamide (CID 123513175) is 2-[[2-acetamido-3-[1-[3-[[5-[[2-acetamido-6-(propanoylamino)hexanoyl]amino]-6-amino-6-oxohexyl]amino]-3-oxopropyl]-2,5-dihydroxypyrrol-3-yl]sulfanylpropanoyl]amino]-6-amino-N-methylhexanamide.
What is the SMILES notation for 2-[[2-acetamido-3-[1-[3-[[5-[[2-acetamido-6-(propanoylamino)hexanoyl]amino]-6-amino-6-oxohexyl]amino]-3-oxopropyl]-2,5-dihydroxypyrrol-3-yl]sulfanylpropanoyl]amino]-6-amino-N-methylhexanamide?
The canonical SMILES for 2-[[2-acetamido-3-[1-[3-[[5-[[2-acetamido-6-(propanoylamino)hexanoyl]amino]-6-amino-6-oxohexyl]amino]-3-oxopropyl]-2,5-dihydroxypyrrol-3-yl]sulfanylpropanoyl]amino]-6-amino-N-methylhexanamide is CCC(=O)NCCCCC(NC(C)=O)C(=O)NC(CCCCNC(=O)CCn1c(O)cc(SCC(NC(C)=O)C(=O)NC(CCCCN)C(=O)NC)c1O)C(N)=O.
What is the InChIKey of 2-[[2-acetamido-3-[1-[3-[[5-[[2-acetamido-6-(propanoylamino)hexanoyl]amino]-6-amino-6-oxohexyl]amino]-3-oxopropyl]-2,5-dihydroxypyrrol-3-yl]sulfanylpropanoyl]amino]-6-amino-N-methylhexanamide?
The InChIKey is JALJCRWLJRWINB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H62N10O10S/c1-5-29(49)40-17-11-8-14-26(42-22(2)47)34(54)44-24(32(38)52)12-7-10-18-41-30(50)15-19-46-31(51)20-28(36(46)56)57-21-27(43-23(3)48)35(55)45-25(33(53)39-4)13-6-9-16-37/h20,24-27,51,56H,5-19,21,37H2,1-4H3,(H2,38,52)(H,39,53)(H,40,49)(H,41,50)(H,42,47)(H,43,48)(H,44,54)(H,45,55).
What are the key properties of 2-[[2-acetamido-3-[1-[3-[[5-[[2-acetamido-6-(propanoylamino)hexanoyl]amino]-6-amino-6-oxohexyl]amino]-3-oxopropyl]-2,5-dihydroxypyrrol-3-yl]sulfanylpropanoyl]amino]-6-amino-N-methylhexanamide?
2-[[2-acetamido-3-[1-[3-[[5-[[2-acetamido-6-(propanoylamino)hexanoyl]amino]-6-amino-6-oxohexyl]amino]-3-oxopropyl]-2,5-dihydroxypyrrol-3-yl]sulfanylpropanoyl]amino]-6-amino-N-methylhexanamide has a molecular weight of 827.02 g/mol, XLogP of -1.30, 29 rotatable bonds, 11 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-acetamido-3-[1-[3-[[5-[[2-acetamido-6-(propanoylamino)hexanoyl]amino]-6-amino-6-oxohexyl]amino]-3-oxopropyl]-2,5-dihydroxypyrrol-3-yl]sulfanylpropanoyl]amino]-6-amino-N-methylhexanamide is sourced from PubChem (CID 123513175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).