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

C28H34N8O10S2 — CID 137452686

IUPAC2-[2-[[[3-[1-[[(6S)-6-[[(2R)-2-acetamido-4-amino-4-oxobutanoyl]carbamoylamino]-3-oxoheptanoyl]amino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid
SMILESCC(=O)N[C@H](CC(N)=O)C(=O)NC(=O)N[C@@H](C)CCC(=O)CC(=O)NC1(C(=O)CC(=O)NCc2nc(-c3nc(C(=O)O)cs3)cs2)CC1
InChIInChI=1S/C28H34N8O10S2/c1-13(31-27(46)35-24(43)16(8-20(29)40)32-14(2)37)3-4-15(38)7-22(42)36-28(5-6-28)19(39)9-21(41)30-10-23-33-17(11-47-23)25-34-18(12-48-25)26(44)45/h11-13,16H,3-10H2,1-2H3,(H2,29,40)(H,30,41)(H,32,37)(H,36,42)(H,44,45)(H2,31,35,43,46)/t13-,16+/m0/s1
InChIKeyCHHXMLYSESJPFR-XJKSGUPXSA-N
MW706.76 g/mol
LogP-0.48
Rot. Bonds18

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

2-[2-[[[3-[1-[[(6S)-6-[[(2R)-2-acetamido-4-amino-4-oxobutanoyl]carbamoylamino]-3-oxoheptanoyl]amino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid (PubChem CID 137452686) has the molecular formula C28H34N8O10S2 and a molecular weight of 706.76 g/mol. Its IUPAC name is 2-[2-[[[3-[1-[[(6S)-6-[[(2R)-2-acetamido-4-amino-4-oxobutanoyl]carbamoylamino]-3-oxoheptanoyl]amino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-[[[3-[1-[[(6S)-6-[[(2R)-2-acetamido-4-amino-4-oxobutanoyl]carbamoylamino]-3-oxoheptanoyl]amino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid
PubChem CID137452686
Molecular FormulaC28H34N8O10S2
Molecular Weight706.76 g/mol
Exact Mass706.18
IUPAC Name2-[2-[[[3-[1-[[(6S)-6-[[(2R)-2-acetamido-4-amino-4-oxobutanoyl]carbamoylamino]-3-oxoheptanoyl]amino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid
SMILESCC(=O)N[C@H](CC(N)=O)C(=O)NC(=O)N[C@@H](C)CCC(=O)CC(=O)NC1(C(=O)CC(=O)NCc2nc(-c3nc(C(=O)O)cs3)cs2)CC1
InChIInChI=1S/C28H34N8O10S2/c1-13(31-27(46)35-24(43)16(8-20(29)40)32-14(2)37)3-4-15(38)7-22(42)36-28(5-6-28)19(39)9-21(41)30-10-23-33-17(11-47-23)25-34-18(12-48-25)26(44)45/h11-13,16H,3-10H2,1-2H3,(H2,29,40)(H,30,41)(H,32,37)(H,36,42)(H,44,45)(H2,31,35,43,46)/t13-,16+/m0/s1
InChIKeyCHHXMLYSESJPFR-XJKSGUPXSA-N
XLogP-0.48
TPSA285.81 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds18
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500706.76
LogP ≤ 5-0.48
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[[3-[1-[[(6S)-6-[[(2R)-2-acetamido-4-amino-4-oxobutanoyl]carbamoylamino]-3-oxoheptanoyl]amino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[2-[[[3-[1-[[(6S)-6-[[(2R)-2-acetamido-4-amino-4-oxobutanoyl]carbamoylamino]-3-oxoheptanoyl]amino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid (CID 137452686) is 2-[2-[[[3-[1-[[(6S)-6-[[(2R)-2-acetamido-4-amino-4-oxobutanoyl]carbamoylamino]-3-oxoheptanoyl]amino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[2-[[[3-[1-[[(6S)-6-[[(2R)-2-acetamido-4-amino-4-oxobutanoyl]carbamoylamino]-3-oxoheptanoyl]amino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[2-[[[3-[1-[[(6S)-6-[[(2R)-2-acetamido-4-amino-4-oxobutanoyl]carbamoylamino]-3-oxoheptanoyl]amino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid is CC(=O)N[C@H](CC(N)=O)C(=O)NC(=O)N[C@@H](C)CCC(=O)CC(=O)NC1(C(=O)CC(=O)NCc2nc(-c3nc(C(=O)O)cs3)cs2)CC1.
What is the InChIKey of 2-[2-[[[3-[1-[[(6S)-6-[[(2R)-2-acetamido-4-amino-4-oxobutanoyl]carbamoylamino]-3-oxoheptanoyl]amino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is CHHXMLYSESJPFR-XJKSGUPXSA-N. The full InChI is InChI=1S/C28H34N8O10S2/c1-13(31-27(46)35-24(43)16(8-20(29)40)32-14(2)37)3-4-15(38)7-22(42)36-28(5-6-28)19(39)9-21(41)30-10-23-33-17(11-47-23)25-34-18(12-48-25)26(44)45/h11-13,16H,3-10H2,1-2H3,(H2,29,40)(H,30,41)(H,32,37)(H,36,42)(H,44,45)(H2,31,35,43,46)/t13-,16+/m0/s1.
What are the key properties of 2-[2-[[[3-[1-[[(6S)-6-[[(2R)-2-acetamido-4-amino-4-oxobutanoyl]carbamoylamino]-3-oxoheptanoyl]amino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid?
2-[2-[[[3-[1-[[(6S)-6-[[(2R)-2-acetamido-4-amino-4-oxobutanoyl]carbamoylamino]-3-oxoheptanoyl]amino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 706.76 g/mol, XLogP of -0.48, 18 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[[3-[1-[[(6S)-6-[[(2R)-2-acetamido-4-amino-4-oxobutanoyl]carbamoylamino]-3-oxoheptanoyl]amino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 137452686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).