N-[(5R)-3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-[[2-(ethylcarbamoylamino)acetyl]amino]-2-phenylacetamide

C21H27N9O4S — CID 70604113

About N-[(5R)-3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-[[2-(ethylcarbamoylamino)acetyl]amino]-2-phenylacetamide

N-[(5R)-3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-[[2-(ethylcarbamoylamino)acetyl]amino]-2-phenylacetamide (PubChem CID 70604113) has the molecular formula C21H27N9O4S and a molecular weight of 501.57 g/mol. Its IUPAC name is N-[(5R)-3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-[[2-(ethylcarbamoylamino)acetyl]amino]-2-phenylacetamide.

Molecular Properties

• Compound Name: N-[(5R)-3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-[[2-(ethylcarbamoylamino)acetyl]amino]-2-phenylacetamide
• PubChem CID: 70604113
• Molecular Formula: C21H27N9O4S
• Molecular Weight: 501.57 g/mol
• Exact Mass: 501.19
• IUPAC Name: N-[(5R)-3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-[[2-(ethylcarbamoylamino)acetyl]amino]-2-phenylacetamide
• SMILES: CCNC(=O)NCC(=O)NC(C(=O)NC1C(=O)N2C(c3nn[nH]n3)C(C)(C)S[C@H]12)c1ccccc1
• InChI: InChI=1S/C21H27N9O4S/c1-4-22-20(34)23-10-12(31)24-13(11-8-6-5-7-9-11)17(32)25-14-18(33)30-15(16-26-28-29-27-16)21(2,3)35-19(14)30/h5-9,13-15,19H,4,10H2,1-3H3,(H,24,31)(H,25,32)(H2,22,23,34)(H,26,27,28,29)/t13?,14?,15?,19-/m1/s1
• InChIKey: KVCYYPKQVXLTEW-PNCMZWLBSA-N
• XLogP: -0.40
• TPSA: 174.10 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.57
LogP ≤ 5	-0.40
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(5R)-3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-[[2-(ethylcarbamoylamino)acetyl]amino]-2-phenylacetamide?

The IUPAC name of N-[(5R)-3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-[[2-(ethylcarbamoylamino)acetyl]amino]-2-phenylacetamide (CID 70604113) is N-[(5R)-3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-[[2-(ethylcarbamoylamino)acetyl]amino]-2-phenylacetamide.

What is the SMILES notation for N-[(5R)-3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-[[2-(ethylcarbamoylamino)acetyl]amino]-2-phenylacetamide?

The canonical SMILES for N-[(5R)-3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-[[2-(ethylcarbamoylamino)acetyl]amino]-2-phenylacetamide is CCNC(=O)NCC(=O)NC(C(=O)NC1C(=O)N2C(c3nn[nH]n3)C(C)(C)S[C@H]12)c1ccccc1.

What is the InChIKey of N-[(5R)-3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-[[2-(ethylcarbamoylamino)acetyl]amino]-2-phenylacetamide?

The InChIKey is KVCYYPKQVXLTEW-PNCMZWLBSA-N. The full InChI is InChI=1S/C21H27N9O4S/c1-4-22-20(34)23-10-12(31)24-13(11-8-6-5-7-9-11)17(32)25-14-18(33)30-15(16-26-28-29-27-16)21(2,3)35-19(14)30/h5-9,13-15,19H,4,10H2,1-3H3,(H,24,31)(H,25,32)(H2,22,23,34)(H,26,27,28,29)/t13?,14?,15?,19-/m1/s1.

What are the key properties of N-[(5R)-3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-[[2-(ethylcarbamoylamino)acetyl]amino]-2-phenylacetamide?

N-[(5R)-3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-[[2-(ethylcarbamoylamino)acetyl]amino]-2-phenylacetamide has a molecular weight of 501.57 g/mol, XLogP of -0.40, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(5R)-3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-[[2-(ethylcarbamoylamino)acetyl]amino]-2-phenylacetamide is sourced from PubChem (CID 70604113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).