2-acetamido-N-[1-amino-6-[3-[3-(3-amino-2-methyl-3-oxopropyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]-1-oxohexan-2-yl]-6-(propanoylamino)hexanamide

C28H47N7O8S — CID 70794476

IUPAC2-acetamido-N-[1-amino-6-[3-[3-(3-amino-2-methyl-3-oxopropyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]-1-oxohexan-2-yl]-6-(propanoylamino)hexanamide
SMILESCCC(=O)NCCCCC(NC(C)=O)C(=O)NC(CCCCNC(=O)CCN1C(=O)CC(SCC(C)C(N)=O)C1=O)C(N)=O
InChIInChI=1S/C28H47N7O8S/c1-4-22(37)31-12-8-6-10-20(33-18(3)36)27(42)34-19(26(30)41)9-5-7-13-32-23(38)11-14-35-24(39)15-21(28(35)43)44-16-17(2)25(29)40/h17,19-21H,4-16H2,1-3H3,(H2,29,40)(H2,30,41)(H,31,37)(H,32,38)(H,33,36)(H,34,42)
InChIKeyKPFJLLDPXCSHKP-UHFFFAOYSA-N
MW641.79 g/mol
LogP-1.18
Rot. Bonds22

About 2-acetamido-N-[1-amino-6-[3-[3-(3-amino-2-methyl-3-oxopropyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]-1-oxohexan-2-yl]-6-(propanoylamino)hexanamide

2-acetamido-N-[1-amino-6-[3-[3-(3-amino-2-methyl-3-oxopropyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]-1-oxohexan-2-yl]-6-(propanoylamino)hexanamide (PubChem CID 70794476) has the molecular formula C28H47N7O8S and a molecular weight of 641.79 g/mol. Its IUPAC name is 2-acetamido-N-[1-amino-6-[3-[3-(3-amino-2-methyl-3-oxopropyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]-1-oxohexan-2-yl]-6-(propanoylamino)hexanamide.

Molecular Properties

Compound Name2-acetamido-N-[1-amino-6-[3-[3-(3-amino-2-methyl-3-oxopropyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]-1-oxohexan-2-yl]-6-(propanoylamino)hexanamide
PubChem CID70794476
Molecular FormulaC28H47N7O8S
Molecular Weight641.79 g/mol
Exact Mass641.32
IUPAC Name2-acetamido-N-[1-amino-6-[3-[3-(3-amino-2-methyl-3-oxopropyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]-1-oxohexan-2-yl]-6-(propanoylamino)hexanamide
SMILESCCC(=O)NCCCCC(NC(C)=O)C(=O)NC(CCCCNC(=O)CCN1C(=O)CC(SCC(C)C(N)=O)C1=O)C(N)=O
InChIInChI=1S/C28H47N7O8S/c1-4-22(37)31-12-8-6-10-20(33-18(3)36)27(42)34-19(26(30)41)9-5-7-13-32-23(38)11-14-35-24(39)15-21(28(35)43)44-16-17(2)25(29)40/h17,19-21H,4-16H2,1-3H3,(H2,29,40)(H2,30,41)(H,31,37)(H,32,38)(H,33,36)(H,34,42)
InChIKeyKPFJLLDPXCSHKP-UHFFFAOYSA-N
XLogP-1.18
TPSA239.96 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds22
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.79
LogP ≤ 5-1.18
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-acetamido-N-[1-amino-6-[3-[3-(3-amino-2-methyl-3-oxopropyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]-1-oxohexan-2-yl]-6-(propanoylamino)hexanamide?
The IUPAC name of 2-acetamido-N-[1-amino-6-[3-[3-(3-amino-2-methyl-3-oxopropyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]-1-oxohexan-2-yl]-6-(propanoylamino)hexanamide (CID 70794476) is 2-acetamido-N-[1-amino-6-[3-[3-(3-amino-2-methyl-3-oxopropyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]-1-oxohexan-2-yl]-6-(propanoylamino)hexanamide.
What is the SMILES notation for 2-acetamido-N-[1-amino-6-[3-[3-(3-amino-2-methyl-3-oxopropyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]-1-oxohexan-2-yl]-6-(propanoylamino)hexanamide?
The canonical SMILES for 2-acetamido-N-[1-amino-6-[3-[3-(3-amino-2-methyl-3-oxopropyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]-1-oxohexan-2-yl]-6-(propanoylamino)hexanamide is CCC(=O)NCCCCC(NC(C)=O)C(=O)NC(CCCCNC(=O)CCN1C(=O)CC(SCC(C)C(N)=O)C1=O)C(N)=O.
What is the InChIKey of 2-acetamido-N-[1-amino-6-[3-[3-(3-amino-2-methyl-3-oxopropyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]-1-oxohexan-2-yl]-6-(propanoylamino)hexanamide?
The InChIKey is KPFJLLDPXCSHKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H47N7O8S/c1-4-22(37)31-12-8-6-10-20(33-18(3)36)27(42)34-19(26(30)41)9-5-7-13-32-23(38)11-14-35-24(39)15-21(28(35)43)44-16-17(2)25(29)40/h17,19-21H,4-16H2,1-3H3,(H2,29,40)(H2,30,41)(H,31,37)(H,32,38)(H,33,36)(H,34,42).
What are the key properties of 2-acetamido-N-[1-amino-6-[3-[3-(3-amino-2-methyl-3-oxopropyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]-1-oxohexan-2-yl]-6-(propanoylamino)hexanamide?
2-acetamido-N-[1-amino-6-[3-[3-(3-amino-2-methyl-3-oxopropyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]-1-oxohexan-2-yl]-6-(propanoylamino)hexanamide has a molecular weight of 641.79 g/mol, XLogP of -1.18, 22 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-N-[1-amino-6-[3-[3-(3-amino-2-methyl-3-oxopropyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]-1-oxohexan-2-yl]-6-(propanoylamino)hexanamide is sourced from PubChem (CID 70794476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).