2-acetamido-N-[3-[1-[3-[[2-acetamido-3-(methylamino)-3-oxopropyl]amino]-3-oxopropyl]-2,5-dihydroxypyrrol-3-yl]sulfanyl-1-amino-1-oxopropan-2-yl]-6-(propanoylamino)hexanamide

C27H44N8O9S — CID 123193046

IUPAC2-acetamido-N-[3-[1-[3-[[2-acetamido-3-(methylamino)-3-oxopropyl]amino]-3-oxopropyl]-2,5-dihydroxypyrrol-3-yl]sulfanyl-1-amino-1-oxopropan-2-yl]-6-(propanoylamino)hexanamide
SMILESCCC(=O)NCCCCC(NC(C)=O)C(=O)NC(CSc1cc(O)n(CCC(=O)NCC(NC(C)=O)C(=O)NC)c1O)C(N)=O
InChIInChI=1S/C27H44N8O9S/c1-5-21(38)30-10-7-6-8-17(32-15(2)36)26(43)34-19(24(28)41)14-45-20-12-23(40)35(27(20)44)11-9-22(39)31-13-18(25(42)29-4)33-16(3)37/h12,17-19,40,44H,5-11,13-14H2,1-4H3,(H2,28,41)(H,29,42)(H,30,38)(H,31,39)(H,32,36)(H,33,37)(H,34,43)
InChIKeyLWPZSTLLVWUXCI-UHFFFAOYSA-N
MW656.76 g/mol
LogP-2.08
Rot. Bonds20

About 2-acetamido-N-[3-[1-[3-[[2-acetamido-3-(methylamino)-3-oxopropyl]amino]-3-oxopropyl]-2,5-dihydroxypyrrol-3-yl]sulfanyl-1-amino-1-oxopropan-2-yl]-6-(propanoylamino)hexanamide

2-acetamido-N-[3-[1-[3-[[2-acetamido-3-(methylamino)-3-oxopropyl]amino]-3-oxopropyl]-2,5-dihydroxypyrrol-3-yl]sulfanyl-1-amino-1-oxopropan-2-yl]-6-(propanoylamino)hexanamide (PubChem CID 123193046) has the molecular formula C27H44N8O9S and a molecular weight of 656.76 g/mol. Its IUPAC name is 2-acetamido-N-[3-[1-[3-[[2-acetamido-3-(methylamino)-3-oxopropyl]amino]-3-oxopropyl]-2,5-dihydroxypyrrol-3-yl]sulfanyl-1-amino-1-oxopropan-2-yl]-6-(propanoylamino)hexanamide.

Molecular Properties

Compound Name2-acetamido-N-[3-[1-[3-[[2-acetamido-3-(methylamino)-3-oxopropyl]amino]-3-oxopropyl]-2,5-dihydroxypyrrol-3-yl]sulfanyl-1-amino-1-oxopropan-2-yl]-6-(propanoylamino)hexanamide
PubChem CID123193046
Molecular FormulaC27H44N8O9S
Molecular Weight656.76 g/mol
Exact Mass656.30
IUPAC Name2-acetamido-N-[3-[1-[3-[[2-acetamido-3-(methylamino)-3-oxopropyl]amino]-3-oxopropyl]-2,5-dihydroxypyrrol-3-yl]sulfanyl-1-amino-1-oxopropan-2-yl]-6-(propanoylamino)hexanamide
SMILESCCC(=O)NCCCCC(NC(C)=O)C(=O)NC(CSc1cc(O)n(CCC(=O)NCC(NC(C)=O)C(=O)NC)c1O)C(N)=O
InChIInChI=1S/C27H44N8O9S/c1-5-21(38)30-10-7-6-8-17(32-15(2)36)26(43)34-19(24(28)41)14-45-20-12-23(40)35(27(20)44)11-9-22(39)31-13-18(25(42)29-4)33-16(3)37/h12,17-19,40,44H,5-11,13-14H2,1-4H3,(H2,28,41)(H,29,42)(H,30,38)(H,31,39)(H,32,36)(H,33,37)(H,34,43)
InChIKeyLWPZSTLLVWUXCI-UHFFFAOYSA-N
XLogP-2.08
TPSA263.08 Ų
H-Bond Donors9
H-Bond Acceptors11
Rotatable Bonds20
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500656.76
LogP ≤ 5-2.08
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 2-acetamido-N-[3-[1-[3-[[2-acetamido-3-(methylamino)-3-oxopropyl]amino]-3-oxopropyl]-2,5-dihydroxypyrrol-3-yl]sulfanyl-1-amino-1-oxopropan-2-yl]-6-(propanoylamino)hexanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-acetamido-N-[3-[1-[3-[[2-acetamido-3-(methylamino)-3-oxopropyl]amino]-3-oxopropyl]-2,5-dihydroxypyrrol-3-yl]sulfanyl-1-amino-1-oxopropan-2-yl]-6-(propanoylamino)hexanamide?
The IUPAC name of 2-acetamido-N-[3-[1-[3-[[2-acetamido-3-(methylamino)-3-oxopropyl]amino]-3-oxopropyl]-2,5-dihydroxypyrrol-3-yl]sulfanyl-1-amino-1-oxopropan-2-yl]-6-(propanoylamino)hexanamide (CID 123193046) is 2-acetamido-N-[3-[1-[3-[[2-acetamido-3-(methylamino)-3-oxopropyl]amino]-3-oxopropyl]-2,5-dihydroxypyrrol-3-yl]sulfanyl-1-amino-1-oxopropan-2-yl]-6-(propanoylamino)hexanamide.
What is the SMILES notation for 2-acetamido-N-[3-[1-[3-[[2-acetamido-3-(methylamino)-3-oxopropyl]amino]-3-oxopropyl]-2,5-dihydroxypyrrol-3-yl]sulfanyl-1-amino-1-oxopropan-2-yl]-6-(propanoylamino)hexanamide?
The canonical SMILES for 2-acetamido-N-[3-[1-[3-[[2-acetamido-3-(methylamino)-3-oxopropyl]amino]-3-oxopropyl]-2,5-dihydroxypyrrol-3-yl]sulfanyl-1-amino-1-oxopropan-2-yl]-6-(propanoylamino)hexanamide is CCC(=O)NCCCCC(NC(C)=O)C(=O)NC(CSc1cc(O)n(CCC(=O)NCC(NC(C)=O)C(=O)NC)c1O)C(N)=O.
What is the InChIKey of 2-acetamido-N-[3-[1-[3-[[2-acetamido-3-(methylamino)-3-oxopropyl]amino]-3-oxopropyl]-2,5-dihydroxypyrrol-3-yl]sulfanyl-1-amino-1-oxopropan-2-yl]-6-(propanoylamino)hexanamide?
The InChIKey is LWPZSTLLVWUXCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44N8O9S/c1-5-21(38)30-10-7-6-8-17(32-15(2)36)26(43)34-19(24(28)41)14-45-20-12-23(40)35(27(20)44)11-9-22(39)31-13-18(25(42)29-4)33-16(3)37/h12,17-19,40,44H,5-11,13-14H2,1-4H3,(H2,28,41)(H,29,42)(H,30,38)(H,31,39)(H,32,36)(H,33,37)(H,34,43).
What are the key properties of 2-acetamido-N-[3-[1-[3-[[2-acetamido-3-(methylamino)-3-oxopropyl]amino]-3-oxopropyl]-2,5-dihydroxypyrrol-3-yl]sulfanyl-1-amino-1-oxopropan-2-yl]-6-(propanoylamino)hexanamide?
2-acetamido-N-[3-[1-[3-[[2-acetamido-3-(methylamino)-3-oxopropyl]amino]-3-oxopropyl]-2,5-dihydroxypyrrol-3-yl]sulfanyl-1-amino-1-oxopropan-2-yl]-6-(propanoylamino)hexanamide has a molecular weight of 656.76 g/mol, XLogP of -2.08, 20 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-N-[3-[1-[3-[[2-acetamido-3-(methylamino)-3-oxopropyl]amino]-3-oxopropyl]-2,5-dihydroxypyrrol-3-yl]sulfanyl-1-amino-1-oxopropan-2-yl]-6-(propanoylamino)hexanamide is sourced from PubChem (CID 123193046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).