(2Z)-2-(2-amino-1,3-thiazol-4-yl)-N-[1-[2-[[(2S)-1,4-dioxopentan-2-yl]amino]-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-2-methoxyiminoacetamide

C28H27N7O6S — CID 90818033

About (2Z)-2-(2-amino-1,3-thiazol-4-yl)-N-[1-[2-[[(2S)-1,4-dioxopentan-2-yl]amino]-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-2-methoxyiminoacetamide

(2Z)-2-(2-amino-1,3-thiazol-4-yl)-N-[1-[2-[[(2S)-1,4-dioxopentan-2-yl]amino]-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-2-methoxyiminoacetamide (PubChem CID 90818033) has the molecular formula C28H27N7O6S and a molecular weight of 589.63 g/mol. Its IUPAC name is (2Z)-2-(2-amino-1,3-thiazol-4-yl)-N-[1-[2-[[(2S)-1,4-dioxopentan-2-yl]amino]-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-2-methoxyiminoacetamide.

Molecular Properties

• Compound Name: (2Z)-2-(2-amino-1,3-thiazol-4-yl)-N-[1-[2-[[(2S)-1,4-dioxopentan-2-yl]amino]-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-2-methoxyiminoacetamide
• PubChem CID: 90818033
• Molecular Formula: C28H27N7O6S
• Molecular Weight: 589.63 g/mol
• Exact Mass: 589.17
• IUPAC Name: (2Z)-2-(2-amino-1,3-thiazol-4-yl)-N-[1-[2-[[(2S)-1,4-dioxopentan-2-yl]amino]-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-2-methoxyiminoacetamide
• SMILES: CO/N=C(\C(=O)NC1N=C(c2ccccc2)c2ccccc2N(CC(=O)N[C@H](C=O)CC(C)=O)C1=O)c1csc(N)n1
• InChI: InChI=1S/C28H27N7O6S/c1-16(37)12-18(14-36)30-22(38)13-35-21-11-7-6-10-19(21)23(17-8-4-3-5-9-17)32-25(27(35)40)33-26(39)24(34-41-2)20-15-42-28(29)31-20/h3-11,14-15,18,25H,12-13H2,1-2H3,(H2,29,31)(H,30,38)(H,33,39)/b34-24-/t18-,25?/m0/s1
• InChIKey: MIPMRCCVXLRZAF-RPOULIDJSA-N
• XLogP: 1.07
• TPSA: 185.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.63
LogP ≤ 5	1.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-(2-amino-1,3-thiazol-4-yl)-N-[1-[2-[[(2S)-1,4-dioxopentan-2-yl]amino]-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-2-methoxyiminoacetamide?

The IUPAC name of (2Z)-2-(2-amino-1,3-thiazol-4-yl)-N-[1-[2-[[(2S)-1,4-dioxopentan-2-yl]amino]-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-2-methoxyiminoacetamide (CID 90818033) is (2Z)-2-(2-amino-1,3-thiazol-4-yl)-N-[1-[2-[[(2S)-1,4-dioxopentan-2-yl]amino]-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-2-methoxyiminoacetamide.

What is the SMILES notation for (2Z)-2-(2-amino-1,3-thiazol-4-yl)-N-[1-[2-[[(2S)-1,4-dioxopentan-2-yl]amino]-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-2-methoxyiminoacetamide?

The canonical SMILES for (2Z)-2-(2-amino-1,3-thiazol-4-yl)-N-[1-[2-[[(2S)-1,4-dioxopentan-2-yl]amino]-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-2-methoxyiminoacetamide is CO/N=C(\C(=O)NC1N=C(c2ccccc2)c2ccccc2N(CC(=O)N[C@H](C=O)CC(C)=O)C1=O)c1csc(N)n1.

What is the InChIKey of (2Z)-2-(2-amino-1,3-thiazol-4-yl)-N-[1-[2-[[(2S)-1,4-dioxopentan-2-yl]amino]-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-2-methoxyiminoacetamide?

The InChIKey is MIPMRCCVXLRZAF-RPOULIDJSA-N. The full InChI is InChI=1S/C28H27N7O6S/c1-16(37)12-18(14-36)30-22(38)13-35-21-11-7-6-10-19(21)23(17-8-4-3-5-9-17)32-25(27(35)40)33-26(39)24(34-41-2)20-15-42-28(29)31-20/h3-11,14-15,18,25H,12-13H2,1-2H3,(H2,29,31)(H,30,38)(H,33,39)/b34-24-/t18-,25?/m0/s1.

What are the key properties of (2Z)-2-(2-amino-1,3-thiazol-4-yl)-N-[1-[2-[[(2S)-1,4-dioxopentan-2-yl]amino]-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-2-methoxyiminoacetamide?

(2Z)-2-(2-amino-1,3-thiazol-4-yl)-N-[1-[2-[[(2S)-1,4-dioxopentan-2-yl]amino]-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-2-methoxyiminoacetamide has a molecular weight of 589.63 g/mol, XLogP of 1.07, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-(2-amino-1,3-thiazol-4-yl)-N-[1-[2-[[(2S)-1,4-dioxopentan-2-yl]amino]-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-2-methoxyiminoacetamide is sourced from PubChem (CID 90818033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).