N-[6-[3-[3-(2-acetamidopropylsulfanyl)-2,5-dihydroxypyrrol-1-yl]propanoylamino]-1-amino-1-oxohexan-2-yl]-2,6-bis(propanoylamino)hexanamide

C30H51N7O8S — CID 123193649

IUPACN-[6-[3-[3-(2-acetamidopropylsulfanyl)-2,5-dihydroxypyrrol-1-yl]propanoylamino]-1-amino-1-oxohexan-2-yl]-2,6-bis(propanoylamino)hexanamide
SMILESCCC(=O)NCCCCC(NC(=O)CC)C(=O)NC(CCCCNC(=O)CCn1c(O)cc(SCC(C)NC(C)=O)c1O)C(N)=O
InChIInChI=1S/C30H51N7O8S/c1-5-24(39)32-14-10-8-12-22(35-25(40)6-2)29(44)36-21(28(31)43)11-7-9-15-33-26(41)13-16-37-27(42)17-23(30(37)45)46-18-19(3)34-20(4)38/h17,19,21-22,42,45H,5-16,18H2,1-4H3,(H2,31,43)(H,32,39)(H,33,41)(H,34,38)(H,35,40)(H,36,44)
InChIKeyFIYGFRWEIVVOLL-UHFFFAOYSA-N
MW669.85 g/mol
LogP0.75
Rot. Bonds23

About N-[6-[3-[3-(2-acetamidopropylsulfanyl)-2,5-dihydroxypyrrol-1-yl]propanoylamino]-1-amino-1-oxohexan-2-yl]-2,6-bis(propanoylamino)hexanamide

N-[6-[3-[3-(2-acetamidopropylsulfanyl)-2,5-dihydroxypyrrol-1-yl]propanoylamino]-1-amino-1-oxohexan-2-yl]-2,6-bis(propanoylamino)hexanamide (PubChem CID 123193649) has the molecular formula C30H51N7O8S and a molecular weight of 669.85 g/mol. Its IUPAC name is N-[6-[3-[3-(2-acetamidopropylsulfanyl)-2,5-dihydroxypyrrol-1-yl]propanoylamino]-1-amino-1-oxohexan-2-yl]-2,6-bis(propanoylamino)hexanamide.

Molecular Properties

Compound NameN-[6-[3-[3-(2-acetamidopropylsulfanyl)-2,5-dihydroxypyrrol-1-yl]propanoylamino]-1-amino-1-oxohexan-2-yl]-2,6-bis(propanoylamino)hexanamide
PubChem CID123193649
Molecular FormulaC30H51N7O8S
Molecular Weight669.85 g/mol
Exact Mass669.35
IUPAC NameN-[6-[3-[3-(2-acetamidopropylsulfanyl)-2,5-dihydroxypyrrol-1-yl]propanoylamino]-1-amino-1-oxohexan-2-yl]-2,6-bis(propanoylamino)hexanamide
SMILESCCC(=O)NCCCCC(NC(=O)CC)C(=O)NC(CCCCNC(=O)CCn1c(O)cc(SCC(C)NC(C)=O)c1O)C(N)=O
InChIInChI=1S/C30H51N7O8S/c1-5-24(39)32-14-10-8-12-22(35-25(40)6-2)29(44)36-21(28(31)43)11-7-9-15-33-26(41)13-16-37-27(42)17-23(30(37)45)46-18-19(3)34-20(4)38/h17,19,21-22,42,45H,5-16,18H2,1-4H3,(H2,31,43)(H,32,39)(H,33,41)(H,34,38)(H,35,40)(H,36,44)
InChIKeyFIYGFRWEIVVOLL-UHFFFAOYSA-N
XLogP0.75
TPSA233.98 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds23
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.85
LogP ≤ 50.75
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[6-[3-[3-(2-acetamidopropylsulfanyl)-2,5-dihydroxypyrrol-1-yl]propanoylamino]-1-amino-1-oxohexan-2-yl]-2,6-bis(propanoylamino)hexanamide?
The IUPAC name of N-[6-[3-[3-(2-acetamidopropylsulfanyl)-2,5-dihydroxypyrrol-1-yl]propanoylamino]-1-amino-1-oxohexan-2-yl]-2,6-bis(propanoylamino)hexanamide (CID 123193649) is N-[6-[3-[3-(2-acetamidopropylsulfanyl)-2,5-dihydroxypyrrol-1-yl]propanoylamino]-1-amino-1-oxohexan-2-yl]-2,6-bis(propanoylamino)hexanamide.
What is the SMILES notation for N-[6-[3-[3-(2-acetamidopropylsulfanyl)-2,5-dihydroxypyrrol-1-yl]propanoylamino]-1-amino-1-oxohexan-2-yl]-2,6-bis(propanoylamino)hexanamide?
The canonical SMILES for N-[6-[3-[3-(2-acetamidopropylsulfanyl)-2,5-dihydroxypyrrol-1-yl]propanoylamino]-1-amino-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(C)NC(C)=O)c1O)C(N)=O.
What is the InChIKey of N-[6-[3-[3-(2-acetamidopropylsulfanyl)-2,5-dihydroxypyrrol-1-yl]propanoylamino]-1-amino-1-oxohexan-2-yl]-2,6-bis(propanoylamino)hexanamide?
The InChIKey is FIYGFRWEIVVOLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H51N7O8S/c1-5-24(39)32-14-10-8-12-22(35-25(40)6-2)29(44)36-21(28(31)43)11-7-9-15-33-26(41)13-16-37-27(42)17-23(30(37)45)46-18-19(3)34-20(4)38/h17,19,21-22,42,45H,5-16,18H2,1-4H3,(H2,31,43)(H,32,39)(H,33,41)(H,34,38)(H,35,40)(H,36,44).
What are the key properties of N-[6-[3-[3-(2-acetamidopropylsulfanyl)-2,5-dihydroxypyrrol-1-yl]propanoylamino]-1-amino-1-oxohexan-2-yl]-2,6-bis(propanoylamino)hexanamide?
N-[6-[3-[3-(2-acetamidopropylsulfanyl)-2,5-dihydroxypyrrol-1-yl]propanoylamino]-1-amino-1-oxohexan-2-yl]-2,6-bis(propanoylamino)hexanamide has a molecular weight of 669.85 g/mol, XLogP of 0.75, 23 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[3-[3-(2-acetamidopropylsulfanyl)-2,5-dihydroxypyrrol-1-yl]propanoylamino]-1-amino-1-oxohexan-2-yl]-2,6-bis(propanoylamino)hexanamide is sourced from PubChem (CID 123193649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).