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

C27H33N7O9S2 — CID 137452544

IUPAC2-[2-[[[3-[1-[[(6S)-6-[[(2R)-2-acetamido-4-amino-4-oxobutanoyl]amino]-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)N[C@@H](C)CCC(=O)CC(=O)NC1(C(=O)CC(=O)NCc2nc(-c3nc(C(=O)O)cs3)cs2)CC1
InChIInChI=1S/C27H33N7O9S2/c1-13(30-24(41)16(8-20(28)38)31-14(2)35)3-4-15(36)7-22(40)34-27(5-6-27)19(37)9-21(39)29-10-23-32-17(11-44-23)25-33-18(12-45-25)26(42)43/h11-13,16H,3-10H2,1-2H3,(H2,28,38)(H,29,39)(H,30,41)(H,31,35)(H,34,40)(H,42,43)/t13-,16+/m0/s1
InChIKeyYVKCCRCCZSPHPK-XJKSGUPXSA-N
MW663.74 g/mol
LogP-0.19
Rot. Bonds18

About 2-[2-[[[3-[1-[[(6S)-6-[[(2R)-2-acetamido-4-amino-4-oxobutanoyl]amino]-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]amino]-3-oxoheptanoyl]amino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid (PubChem CID 137452544) has the molecular formula C27H33N7O9S2 and a molecular weight of 663.74 g/mol. Its IUPAC name is 2-[2-[[[3-[1-[[(6S)-6-[[(2R)-2-acetamido-4-amino-4-oxobutanoyl]amino]-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]amino]-3-oxoheptanoyl]amino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid
PubChem CID137452544
Molecular FormulaC27H33N7O9S2
Molecular Weight663.74 g/mol
Exact Mass663.18
IUPAC Name2-[2-[[[3-[1-[[(6S)-6-[[(2R)-2-acetamido-4-amino-4-oxobutanoyl]amino]-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)N[C@@H](C)CCC(=O)CC(=O)NC1(C(=O)CC(=O)NCc2nc(-c3nc(C(=O)O)cs3)cs2)CC1
InChIInChI=1S/C27H33N7O9S2/c1-13(30-24(41)16(8-20(28)38)31-14(2)35)3-4-15(36)7-22(40)34-27(5-6-27)19(37)9-21(39)29-10-23-32-17(11-44-23)25-33-18(12-45-25)26(42)43/h11-13,16H,3-10H2,1-2H3,(H2,28,38)(H,29,39)(H,30,41)(H,31,35)(H,34,40)(H,42,43)/t13-,16+/m0/s1
InChIKeyYVKCCRCCZSPHPK-XJKSGUPXSA-N
XLogP-0.19
TPSA256.71 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500663.74
LogP ≤ 5-0.19
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

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]amino]-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]amino]-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]amino]-3-oxoheptanoyl]amino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid (CID 137452544) is 2-[2-[[[3-[1-[[(6S)-6-[[(2R)-2-acetamido-4-amino-4-oxobutanoyl]amino]-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]amino]-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]amino]-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)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]amino]-3-oxoheptanoyl]amino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is YVKCCRCCZSPHPK-XJKSGUPXSA-N. The full InChI is InChI=1S/C27H33N7O9S2/c1-13(30-24(41)16(8-20(28)38)31-14(2)35)3-4-15(36)7-22(40)34-27(5-6-27)19(37)9-21(39)29-10-23-32-17(11-44-23)25-33-18(12-45-25)26(42)43/h11-13,16H,3-10H2,1-2H3,(H2,28,38)(H,29,39)(H,30,41)(H,31,35)(H,34,40)(H,42,43)/t13-,16+/m0/s1.
What are the key properties of 2-[2-[[[3-[1-[[(6S)-6-[[(2R)-2-acetamido-4-amino-4-oxobutanoyl]amino]-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]amino]-3-oxoheptanoyl]amino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 663.74 g/mol, XLogP of -0.19, 18 rotatable bonds, 6 hydrogen bond donors, and 12 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]amino]-3-oxoheptanoyl]amino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 137452544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).