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

C28H48N8O8S — CID 90942628

IUPACN-[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
SMILESCCC(=O)NCCCCC(NC(=O)CC)C(=O)NC(CCCCNC(=O)CCn1c(O)cc(SCC(N)C(N)=O)c1O)C(N)=O
InChIInChI=1S/C28H48N8O8S/c1-3-21(37)32-12-8-6-10-19(34-22(38)4-2)27(43)35-18(26(31)42)9-5-7-13-33-23(39)11-14-36-24(40)15-20(28(36)44)45-16-17(29)25(30)41/h15,17-19,40,44H,3-14,16,29H2,1-2H3,(H2,30,41)(H2,31,42)(H,32,37)(H,33,39)(H,34,38)(H,35,43)
InChIKeyGSCIPBAXPYYWKX-UHFFFAOYSA-N
MW656.81 g/mol
LogP-0.96
Rot. Bonds23

About 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

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 (PubChem CID 90942628) has the molecular formula C28H48N8O8S and a molecular weight of 656.81 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID90942628
Molecular FormulaC28H48N8O8S
Molecular Weight656.81 g/mol
Exact Mass656.33
IUPAC NameN-[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
SMILESCCC(=O)NCCCCC(NC(=O)CC)C(=O)NC(CCCCNC(=O)CCn1c(O)cc(SCC(N)C(N)=O)c1O)C(N)=O
InChIInChI=1S/C28H48N8O8S/c1-3-21(37)32-12-8-6-10-19(34-22(38)4-2)27(43)35-18(26(31)42)9-5-7-13-33-23(39)11-14-36-24(40)15-20(28(36)44)45-16-17(29)25(30)41/h15,17-19,40,44H,3-14,16,29H2,1-2H3,(H2,30,41)(H2,31,42)(H,32,37)(H,33,39)(H,34,38)(H,35,43)
InChIKeyGSCIPBAXPYYWKX-UHFFFAOYSA-N
XLogP-0.96
TPSA273.99 Ų
H-Bond Donors9
H-Bond Acceptors11
Rotatable Bonds23
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500656.81
LogP ≤ 5-0.96
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 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 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
5-[2,5-dihydroxy-3-(6-methylcyclotetradecyl)sulfanylpyrrol-1-yl]-3,3,5-trimethyl-N-propan-2-ylhexanamide
CID 90735280
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
3-(2,5-dihydroxy-3-methylsulfanylpyrrol-1-yl)-N-methylpropanamide
CID 90854204
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(=O)NCCCCC(NC(=O)CC)C(=O)NC(CCCCNC(=O)CCn1c(O)cc(SCC(N)C(N)=O)c1O)C(N)=O.
What is the InChIKey of 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?
The InChIKey is GSCIPBAXPYYWKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H48N8O8S/c1-3-21(37)32-12-8-6-10-19(34-22(38)4-2)27(43)35-18(26(31)42)9-5-7-13-33-23(39)11-14-36-24(40)15-20(28(36)44)45-16-17(29)25(30)41/h15,17-19,40,44H,3-14,16,29H2,1-2H3,(H2,30,41)(H2,31,42)(H,32,37)(H,33,39)(H,34,38)(H,35,43).
What are the key properties of 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?
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 has a molecular weight of 656.81 g/mol, XLogP of -0.96, 23 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 90942628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).