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

C35H61N9O11S — CID 90698794

IUPAC6-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
SMILESCCC(=O)NCCCCC(NC(=O)CCOCCOCCNC(=O)C(CCCCN)NC(=O)CC)C(=O)NC(CSc1cc(O)n(CCC(N)=O)c1O)C(N)=O
InChIInChI=1S/C35H61N9O11S/c1-3-28(46)39-14-8-6-10-24(34(52)43-25(32(38)50)22-56-26-21-31(49)44(35(26)53)16-11-27(37)45)42-30(48)12-17-54-19-20-55-18-15-40-33(51)23(9-5-7-13-36)41-29(47)4-2/h21,23-25,49,53H,3-20,22,36H2,1-2H3,(H2,37,45)(H2,38,50)(H,39,46)(H,40,51)(H,41,47)(H,42,48)(H,43,52)
InChIKeyRUJXLKYGHZKJED-UHFFFAOYSA-N
MW815.99 g/mol
LogP-1.42
Rot. Bonds32

About 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

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 (PubChem CID 90698794) has the molecular formula C35H61N9O11S and a molecular weight of 815.99 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-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
PubChem CID90698794
Molecular FormulaC35H61N9O11S
Molecular Weight815.99 g/mol
Exact Mass815.42
IUPAC Name6-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
SMILESCCC(=O)NCCCCC(NC(=O)CCOCCOCCNC(=O)C(CCCCN)NC(=O)CC)C(=O)NC(CSc1cc(O)n(CCC(N)=O)c1O)C(N)=O
InChIInChI=1S/C35H61N9O11S/c1-3-28(46)39-14-8-6-10-24(34(52)43-25(32(38)50)22-56-26-21-31(49)44(35(26)53)16-11-27(37)45)42-30(48)12-17-54-19-20-55-18-15-40-33(51)23(9-5-7-13-36)41-29(47)4-2/h21,23-25,49,53H,3-20,22,36H2,1-2H3,(H2,37,45)(H2,38,50)(H,39,46)(H,40,51)(H,41,47)(H,42,48)(H,43,52)
InChIKeyRUJXLKYGHZKJED-UHFFFAOYSA-N
XLogP-1.42
TPSA321.55 Ų
H-Bond Donors10
H-Bond Acceptors14
Rotatable Bonds32
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500815.99
LogP ≤ 5-1.42
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(=O)NCCCCC(NC(=O)CCOCCOCCNC(=O)C(CCCCN)NC(=O)CC)C(=O)NC(CSc1cc(O)n(CCC(N)=O)c1O)C(N)=O.
What is the InChIKey of 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?
The InChIKey is RUJXLKYGHZKJED-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H61N9O11S/c1-3-28(46)39-14-8-6-10-24(34(52)43-25(32(38)50)22-56-26-21-31(49)44(35(26)53)16-11-27(37)45)42-30(48)12-17-54-19-20-55-18-15-40-33(51)23(9-5-7-13-36)41-29(47)4-2/h21,23-25,49,53H,3-20,22,36H2,1-2H3,(H2,37,45)(H2,38,50)(H,39,46)(H,40,51)(H,41,47)(H,42,48)(H,43,52).
What are the key properties of 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?
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 has a molecular weight of 815.99 g/mol, XLogP of -1.42, 32 rotatable bonds, 10 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 90698794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).