(4R)-2-[2-[[[3-[1-[[(6S)-6-[[(2R)-2-acetamido-4-oxopentanoyl]amino]-3-oxoheptanoyl]amino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid

C28H36N6O9S2 — CID 137452646

IUPAC(4R)-2-[2-[[[3-[1-[[(6S)-6-[[(2R)-2-acetamido-4-oxopentanoyl]amino]-3-oxoheptanoyl]amino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid
SMILESCC(=O)C[C@@H](NC(C)=O)C(=O)N[C@@H](C)CCC(=O)CC(=O)NC1(C(=O)CC(=O)NCc2nc(C3=N[C@H](C(=O)O)CS3)cs2)CC1
InChIInChI=1S/C28H36N6O9S2/c1-14(30-25(41)18(8-15(2)35)31-16(3)36)4-5-17(37)9-23(40)34-28(6-7-28)21(38)10-22(39)29-11-24-32-19(12-44-24)26-33-20(13-45-26)27(42)43/h12,14,18,20H,4-11,13H2,1-3H3,(H,29,39)(H,30,41)(H,31,36)(H,34,40)(H,42,43)/t14-,18+,20-/m0/s1
InChIKeyWRDPFNGGQAFCSB-QMIHWGKISA-N
MW664.76 g/mol
LogP0.04
Rot. Bonds18

About (4R)-2-[2-[[[3-[1-[[(6S)-6-[[(2R)-2-acetamido-4-oxopentanoyl]amino]-3-oxoheptanoyl]amino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid

(4R)-2-[2-[[[3-[1-[[(6S)-6-[[(2R)-2-acetamido-4-oxopentanoyl]amino]-3-oxoheptanoyl]amino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid (PubChem CID 137452646) has the molecular formula C28H36N6O9S2 and a molecular weight of 664.76 g/mol. Its IUPAC name is (4R)-2-[2-[[[3-[1-[[(6S)-6-[[(2R)-2-acetamido-4-oxopentanoyl]amino]-3-oxoheptanoyl]amino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name(4R)-2-[2-[[[3-[1-[[(6S)-6-[[(2R)-2-acetamido-4-oxopentanoyl]amino]-3-oxoheptanoyl]amino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid
PubChem CID137452646
Molecular FormulaC28H36N6O9S2
Molecular Weight664.76 g/mol
Exact Mass664.20
IUPAC Name(4R)-2-[2-[[[3-[1-[[(6S)-6-[[(2R)-2-acetamido-4-oxopentanoyl]amino]-3-oxoheptanoyl]amino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid
SMILESCC(=O)C[C@@H](NC(C)=O)C(=O)N[C@@H](C)CCC(=O)CC(=O)NC1(C(=O)CC(=O)NCc2nc(C3=N[C@H](C(=O)O)CS3)cs2)CC1
InChIInChI=1S/C28H36N6O9S2/c1-14(30-25(41)18(8-15(2)35)31-16(3)36)4-5-17(37)9-23(40)34-28(6-7-28)21(38)10-22(39)29-11-24-32-19(12-44-24)26-33-20(13-45-26)27(42)43/h12,14,18,20H,4-11,13H2,1-3H3,(H,29,39)(H,30,41)(H,31,36)(H,34,40)(H,42,43)/t14-,18+,20-/m0/s1
InChIKeyWRDPFNGGQAFCSB-QMIHWGKISA-N
XLogP0.04
TPSA230.16 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.76
LogP ≤ 50.04
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (4R)-2-[2-[[[3-[1-[[(6S)-6-[[(2R)-2-acetamido-4-oxopentanoyl]amino]-3-oxoheptanoyl]amino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R)-2-[2-[[[3-[1-[[(6S)-6-[[(2R)-2-acetamido-4-oxopentanoyl]amino]-3-oxoheptanoyl]amino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid?
The IUPAC name of (4R)-2-[2-[[[3-[1-[[(6S)-6-[[(2R)-2-acetamido-4-oxopentanoyl]amino]-3-oxoheptanoyl]amino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid (CID 137452646) is (4R)-2-[2-[[[3-[1-[[(6S)-6-[[(2R)-2-acetamido-4-oxopentanoyl]amino]-3-oxoheptanoyl]amino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for (4R)-2-[2-[[[3-[1-[[(6S)-6-[[(2R)-2-acetamido-4-oxopentanoyl]amino]-3-oxoheptanoyl]amino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for (4R)-2-[2-[[[3-[1-[[(6S)-6-[[(2R)-2-acetamido-4-oxopentanoyl]amino]-3-oxoheptanoyl]amino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid is CC(=O)C[C@@H](NC(C)=O)C(=O)N[C@@H](C)CCC(=O)CC(=O)NC1(C(=O)CC(=O)NCc2nc(C3=N[C@H](C(=O)O)CS3)cs2)CC1.
What is the InChIKey of (4R)-2-[2-[[[3-[1-[[(6S)-6-[[(2R)-2-acetamido-4-oxopentanoyl]amino]-3-oxoheptanoyl]amino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid?
The InChIKey is WRDPFNGGQAFCSB-QMIHWGKISA-N. The full InChI is InChI=1S/C28H36N6O9S2/c1-14(30-25(41)18(8-15(2)35)31-16(3)36)4-5-17(37)9-23(40)34-28(6-7-28)21(38)10-22(39)29-11-24-32-19(12-44-24)26-33-20(13-45-26)27(42)43/h12,14,18,20H,4-11,13H2,1-3H3,(H,29,39)(H,30,41)(H,31,36)(H,34,40)(H,42,43)/t14-,18+,20-/m0/s1.
What are the key properties of (4R)-2-[2-[[[3-[1-[[(6S)-6-[[(2R)-2-acetamido-4-oxopentanoyl]amino]-3-oxoheptanoyl]amino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid?
(4R)-2-[2-[[[3-[1-[[(6S)-6-[[(2R)-2-acetamido-4-oxopentanoyl]amino]-3-oxoheptanoyl]amino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid has a molecular weight of 664.76 g/mol, XLogP of 0.04, 18 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-[2-[[[3-[1-[[(6S)-6-[[(2R)-2-acetamido-4-oxopentanoyl]amino]-3-oxoheptanoyl]amino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 137452646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).