2-[[2-acetamido-3-[1-[3-[[6-amino-5-[2,6-bis(propanoylamino)hexanoylamino]-6-oxohexyl]amino]-3-oxopropyl]-2,5-dihydroxypyrrol-3-yl]sulfanylpropanoyl]amino]-6-aminohexanamide

C36H62N10O10S — CID 91049990

IUPAC2-[[2-acetamido-3-[1-[3-[[6-amino-5-[2,6-bis(propanoylamino)hexanoylamino]-6-oxohexyl]amino]-3-oxopropyl]-2,5-dihydroxypyrrol-3-yl]sulfanylpropanoyl]amino]-6-aminohexanamide
SMILESCCC(=O)NCCCCC(NC(=O)CC)C(=O)NC(CCCCNC(=O)CCn1c(O)cc(SCC(NC(C)=O)C(=O)NC(CCCCN)C(N)=O)c1O)C(N)=O
InChIInChI=1S/C36H62N10O10S/c1-4-28(48)40-17-11-8-14-25(43-29(49)5-2)34(54)44-24(33(39)53)13-7-10-18-41-30(50)15-19-46-31(51)20-27(36(46)56)57-21-26(42-22(3)47)35(55)45-23(32(38)52)12-6-9-16-37/h20,23-26,51,56H,4-19,21,37H2,1-3H3,(H2,38,52)(H2,39,53)(H,40,48)(H,41,50)(H,42,47)(H,43,49)(H,44,54)(H,45,55)
InChIKeyYWBBLYPSRNPIAM-UHFFFAOYSA-N
MW827.02 g/mol
LogP-1.17
Rot. Bonds30

About 2-[[2-acetamido-3-[1-[3-[[6-amino-5-[2,6-bis(propanoylamino)hexanoylamino]-6-oxohexyl]amino]-3-oxopropyl]-2,5-dihydroxypyrrol-3-yl]sulfanylpropanoyl]amino]-6-aminohexanamide

2-[[2-acetamido-3-[1-[3-[[6-amino-5-[2,6-bis(propanoylamino)hexanoylamino]-6-oxohexyl]amino]-3-oxopropyl]-2,5-dihydroxypyrrol-3-yl]sulfanylpropanoyl]amino]-6-aminohexanamide (PubChem CID 91049990) has the molecular formula C36H62N10O10S and a molecular weight of 827.02 g/mol. Its IUPAC name is 2-[[2-acetamido-3-[1-[3-[[6-amino-5-[2,6-bis(propanoylamino)hexanoylamino]-6-oxohexyl]amino]-3-oxopropyl]-2,5-dihydroxypyrrol-3-yl]sulfanylpropanoyl]amino]-6-aminohexanamide.

Molecular Properties

Compound Name2-[[2-acetamido-3-[1-[3-[[6-amino-5-[2,6-bis(propanoylamino)hexanoylamino]-6-oxohexyl]amino]-3-oxopropyl]-2,5-dihydroxypyrrol-3-yl]sulfanylpropanoyl]amino]-6-aminohexanamide
PubChem CID91049990
Molecular FormulaC36H62N10O10S
Molecular Weight827.02 g/mol
Exact Mass826.44
IUPAC Name2-[[2-acetamido-3-[1-[3-[[6-amino-5-[2,6-bis(propanoylamino)hexanoylamino]-6-oxohexyl]amino]-3-oxopropyl]-2,5-dihydroxypyrrol-3-yl]sulfanylpropanoyl]amino]-6-aminohexanamide
SMILESCCC(=O)NCCCCC(NC(=O)CC)C(=O)NC(CCCCNC(=O)CCn1c(O)cc(SCC(NC(C)=O)C(=O)NC(CCCCN)C(N)=O)c1O)C(N)=O
InChIInChI=1S/C36H62N10O10S/c1-4-28(48)40-17-11-8-14-25(43-29(49)5-2)34(54)44-24(33(39)53)13-7-10-18-41-30(50)15-19-46-31(51)20-27(36(46)56)57-21-26(42-22(3)47)35(55)45-23(32(38)52)12-6-9-16-37/h20,23-26,51,56H,4-19,21,37H2,1-3H3,(H2,38,52)(H2,39,53)(H,40,48)(H,41,50)(H,42,47)(H,43,49)(H,44,54)(H,45,55)
InChIKeyYWBBLYPSRNPIAM-UHFFFAOYSA-N
XLogP-1.17
TPSA332.19 Ų
H-Bond Donors11
H-Bond Acceptors13
Rotatable Bonds30
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500827.02
LogP ≤ 5-1.17
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-[[6-amino-5-[2,6-bis(propanoylamino)hexanoylamino]-6-oxohexyl]amino]-3-oxopropyl]-2,5-dihydroxypyrrol-3-yl]sulfanylpropanoyl]amino]-6-aminohexanamide with MolForge

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Related Compounds

2-Amino-5-[[1-(carboxymethylamino)-3-(1-ethyl-2,5-dihydroxypyrrol-3-yl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 57167259
2-[[2-[1-[6-[[2-Amino-3-[[3-carboxy-1-[(1-carboxy-2-sulfanylethyl)amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-6-oxohexyl]-2,5-dihydroxypyrrol-3-yl]sulfanyl-1-carboxyethyl]carbamoylamino]pentanedioic acid
CID 90695792
6-amino-N-[2-[2-[3-[[1-[[1-amino-3-[1-(3-amino-3-oxopropyl)-2,5-dihydroxypyrrol-3-yl]sulfanyl-1-oxopropan-2-yl]amino]-1-oxo-6-(propanoylamino)hexan-2-yl]amino]-3-oxopropoxy]ethoxy]ethyl]-2-(propanoylamino)hexanamide
CID 90698794
3-[2,5-dihydroxy-3-[2-(methylamino)-3-oxobutyl]sulfanylpyrrol-1-yl]-N-[4-(3,3-dimethylbutoxy)-4-methylpentyl]propanamide
CID 90741915
6-(3-ethylsulfanyl-2,5-dihydroxypyrrol-1-yl)-N-(5-methylhexyl)hexanamide
CID 90780499
6-(3-ethylsulfanyl-2,5-dihydroxypyrrol-1-yl)-N-(6-hydroxyhexyl)hexanamide
CID 90783319
N-(5-acetamido-6-methylheptyl)-6-(3-ethylsulfanyl-2,5-dihydroxypyrrol-1-yl)hexanamide
CID 90794490
3-(1-Hexa-2,4-dien-3-yl-2,5-dihydroxypyrrol-3-yl)sulfanyl-2-(2-oxopyrrolidin-1-yl)propanamide
CID 90850084
6-(2,5-dihydroxy-3-methylsulfanylpyrrol-1-yl)-N-methylhexanamide
CID 90857702
4-[2,5-dihydroxy-3-[3-(methylamino)-4-oxopentyl]sulfanylpyrrol-1-yl]-2,2,4-trimethyl-N-(2,4,4-trimethylpentan-2-yl)pentanamide
CID 90875631
N-[3-[1-[3-[[2-[[2-[[2-acetamido-3-[3-[3-[3-amino-2-[[2-amino-6-(3-hydroxypropanoylamino)hexanoyl]amino]-3-oxopropyl]sulfanyl-2,5-dihydroxypyrrol-1-yl]propanoylamino]propanoyl]amino]-6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoyl]amino]-3-amino-3-oxopropyl]amino]-3-oxopropyl]-2,5-dihydroxypyrrol-3-yl]sulfanyl-1-amino-1-oxopropan-2-yl]-2,6-diaminohexanamide
CID 90893038
N-[1-amino-6-[3-[3-(2,3-diamino-3-oxopropyl)sulfanyl-2,5-dihydroxypyrrol-1-yl]propanoylamino]-1-oxohexan-2-yl]-2,6-bis(propanoylamino)hexanamide
CID 90942628

Frequently Asked Questions

What is the IUPAC name of 2-[[2-acetamido-3-[1-[3-[[6-amino-5-[2,6-bis(propanoylamino)hexanoylamino]-6-oxohexyl]amino]-3-oxopropyl]-2,5-dihydroxypyrrol-3-yl]sulfanylpropanoyl]amino]-6-aminohexanamide?
The IUPAC name of 2-[[2-acetamido-3-[1-[3-[[6-amino-5-[2,6-bis(propanoylamino)hexanoylamino]-6-oxohexyl]amino]-3-oxopropyl]-2,5-dihydroxypyrrol-3-yl]sulfanylpropanoyl]amino]-6-aminohexanamide (CID 91049990) is 2-[[2-acetamido-3-[1-[3-[[6-amino-5-[2,6-bis(propanoylamino)hexanoylamino]-6-oxohexyl]amino]-3-oxopropyl]-2,5-dihydroxypyrrol-3-yl]sulfanylpropanoyl]amino]-6-aminohexanamide.
What is the SMILES notation for 2-[[2-acetamido-3-[1-[3-[[6-amino-5-[2,6-bis(propanoylamino)hexanoylamino]-6-oxohexyl]amino]-3-oxopropyl]-2,5-dihydroxypyrrol-3-yl]sulfanylpropanoyl]amino]-6-aminohexanamide?
The canonical SMILES for 2-[[2-acetamido-3-[1-[3-[[6-amino-5-[2,6-bis(propanoylamino)hexanoylamino]-6-oxohexyl]amino]-3-oxopropyl]-2,5-dihydroxypyrrol-3-yl]sulfanylpropanoyl]amino]-6-aminohexanamide is CCC(=O)NCCCCC(NC(=O)CC)C(=O)NC(CCCCNC(=O)CCn1c(O)cc(SCC(NC(C)=O)C(=O)NC(CCCCN)C(N)=O)c1O)C(N)=O.
What is the InChIKey of 2-[[2-acetamido-3-[1-[3-[[6-amino-5-[2,6-bis(propanoylamino)hexanoylamino]-6-oxohexyl]amino]-3-oxopropyl]-2,5-dihydroxypyrrol-3-yl]sulfanylpropanoyl]amino]-6-aminohexanamide?
The InChIKey is YWBBLYPSRNPIAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H62N10O10S/c1-4-28(48)40-17-11-8-14-25(43-29(49)5-2)34(54)44-24(33(39)53)13-7-10-18-41-30(50)15-19-46-31(51)20-27(36(46)56)57-21-26(42-22(3)47)35(55)45-23(32(38)52)12-6-9-16-37/h20,23-26,51,56H,4-19,21,37H2,1-3H3,(H2,38,52)(H2,39,53)(H,40,48)(H,41,50)(H,42,47)(H,43,49)(H,44,54)(H,45,55).
What are the key properties of 2-[[2-acetamido-3-[1-[3-[[6-amino-5-[2,6-bis(propanoylamino)hexanoylamino]-6-oxohexyl]amino]-3-oxopropyl]-2,5-dihydroxypyrrol-3-yl]sulfanylpropanoyl]amino]-6-aminohexanamide?
2-[[2-acetamido-3-[1-[3-[[6-amino-5-[2,6-bis(propanoylamino)hexanoylamino]-6-oxohexyl]amino]-3-oxopropyl]-2,5-dihydroxypyrrol-3-yl]sulfanylpropanoyl]amino]-6-aminohexanamide has a molecular weight of 827.02 g/mol, XLogP of -1.17, 30 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-[[6-amino-5-[2,6-bis(propanoylamino)hexanoylamino]-6-oxohexyl]amino]-3-oxopropyl]-2,5-dihydroxypyrrol-3-yl]sulfanylpropanoyl]amino]-6-aminohexanamide is sourced from PubChem (CID 91049990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).