[(5R,6S)-5-(1-amino-1-oxopropan-2-yl)-6-[2-[(2S,5S)-5-[1-[(5R,6S)-5-(1-amino-1-oxopropan-2-yl)-6-(carboxycarbamoyl)-5-methyl-2-thia-7-azabicyclo[2.2.1]hepta-1(7),3-dien-6-yl]pyrrolidin-2-yl]-1-(4-tert-butylphenyl)pyrrolidin-2-yl]pyrrolidin-1-yl]-5-methyl-2-thia-7-azabicyclo[2.2.1]hepta-1(7),3-diene-6-carbonyl]carbamic acid

C44H57N9O8S2 — CID 87436535

About [(5R,6S)-5-(1-amino-1-oxopropan-2-yl)-6-[2-[(2S,5S)-5-[1-[(5R,6S)-5-(1-amino-1-oxopropan-2-yl)-6-(carboxycarbamoyl)-5-methyl-2-thia-7-azabicyclo[2.2.1]hepta-1(7),3-dien-6-yl]pyrrolidin-2-yl]-1-(4-tert-butylphenyl)pyrrolidin-2-yl]pyrrolidin-1-yl]-5-methyl-2-thia-7-azabicyclo[2.2.1]hepta-1(7),3-diene-6-carbonyl]carbamic acid

[(5R,6S)-5-(1-amino-1-oxopropan-2-yl)-6-[2-[(2S,5S)-5-[1-[(5R,6S)-5-(1-amino-1-oxopropan-2-yl)-6-(carboxycarbamoyl)-5-methyl-2-thia-7-azabicyclo[2.2.1]hepta-1(7),3-dien-6-yl]pyrrolidin-2-yl]-1-(4-tert-butylphenyl)pyrrolidin-2-yl]pyrrolidin-1-yl]-5-methyl-2-thia-7-azabicyclo[2.2.1]hepta-1(7),3-diene-6-carbonyl]carbamic acid (PubChem CID 87436535) has the molecular formula C44H57N9O8S2 and a molecular weight of 904.13 g/mol. Its IUPAC name is [(5R,6S)-5-(1-amino-1-oxopropan-2-yl)-6-[2-[(2S,5S)-5-[1-[(5R,6S)-5-(1-amino-1-oxopropan-2-yl)-6-(carboxycarbamoyl)-5-methyl-2-thia-7-azabicyclo[2.2.1]hepta-1(7),3-dien-6-yl]pyrrolidin-2-yl]-1-(4-tert-butylphenyl)pyrrolidin-2-yl]pyrrolidin-1-yl]-5-methyl-2-thia-7-azabicyclo[2.2.1]hepta-1(7),3-diene-6-carbonyl]carbamic acid.

Molecular Properties

• Compound Name: [(5R,6S)-5-(1-amino-1-oxopropan-2-yl)-6-[2-[(2S,5S)-5-[1-[(5R,6S)-5-(1-amino-1-oxopropan-2-yl)-6-(carboxycarbamoyl)-5-methyl-2-thia-7-azabicyclo[2.2.1]hepta-1(7),3-dien-6-yl]pyrrolidin-2-yl]-1-(4-tert-butylphenyl)pyrrolidin-2-yl]pyrrolidin-1-yl]-5-methyl-2-thia-7-azabicyclo[2.2.1]hepta-1(7),3-diene-6-carbonyl]carbamic acid
• PubChem CID: 87436535
• Molecular Formula: C44H57N9O8S2
• Molecular Weight: 904.13 g/mol
• Exact Mass: 903.38
• IUPAC Name: [(5R,6S)-5-(1-amino-1-oxopropan-2-yl)-6-[2-[(2S,5S)-5-[1-[(5R,6S)-5-(1-amino-1-oxopropan-2-yl)-6-(carboxycarbamoyl)-5-methyl-2-thia-7-azabicyclo[2.2.1]hepta-1(7),3-dien-6-yl]pyrrolidin-2-yl]-1-(4-tert-butylphenyl)pyrrolidin-2-yl]pyrrolidin-1-yl]-5-methyl-2-thia-7-azabicyclo[2.2.1]hepta-1(7),3-diene-6-carbonyl]carbamic acid
• SMILES: CC(C(N)=O)[C@]1(C)c2csc(n2)[C@]1(C(=O)NC(=O)O)N1CCCC1[C@@H]1CC[C@@H](C2CCCN2[C@@]2(C(=O)NC(=O)O)c3nc(cs3)[C@@]2(C)C(C)C(N)=O)N1c1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C44H57N9O8S2/c1-22(32(45)54)41(6)30-20-62-36(47-30)43(41,34(56)49-38(58)59)51-18-8-10-26(51)28-16-17-29(53(28)25-14-12-24(13-15-25)40(3,4)5)27-11-9-19-52(27)44(35(57)50-39(60)61)37-48-31(21-63-37)42(44,7)23(2)33(46)55/h12-15,20-23,26-29H,8-11,16-19H2,1-7H3,(H2,45,54)(H2,46,55)(H,49,56)(H,50,57)(H,58,59)(H,60,61)/t22?,23?,26?,27?,28-,29-,41+,42+,43-,44-/m0/s1
• InChIKey: DNONYIBCODZPAS-WLOIMOITSA-N
• XLogP: 4.33
• TPSA: 254.48 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	904.13
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of [(5R,6S)-5-(1-amino-1-oxopropan-2-yl)-6-[2-[(2S,5S)-5-[1-[(5R,6S)-5-(1-amino-1-oxopropan-2-yl)-6-(carboxycarbamoyl)-5-methyl-2-thia-7-azabicyclo[2.2.1]hepta-1(7),3-dien-6-yl]pyrrolidin-2-yl]-1-(4-tert-butylphenyl)pyrrolidin-2-yl]pyrrolidin-1-yl]-5-methyl-2-thia-7-azabicyclo[2.2.1]hepta-1(7),3-diene-6-carbonyl]carbamic acid?

The IUPAC name of [(5R,6S)-5-(1-amino-1-oxopropan-2-yl)-6-[2-[(2S,5S)-5-[1-[(5R,6S)-5-(1-amino-1-oxopropan-2-yl)-6-(carboxycarbamoyl)-5-methyl-2-thia-7-azabicyclo[2.2.1]hepta-1(7),3-dien-6-yl]pyrrolidin-2-yl]-1-(4-tert-butylphenyl)pyrrolidin-2-yl]pyrrolidin-1-yl]-5-methyl-2-thia-7-azabicyclo[2.2.1]hepta-1(7),3-diene-6-carbonyl]carbamic acid (CID 87436535) is [(5R,6S)-5-(1-amino-1-oxopropan-2-yl)-6-[2-[(2S,5S)-5-[1-[(5R,6S)-5-(1-amino-1-oxopropan-2-yl)-6-(carboxycarbamoyl)-5-methyl-2-thia-7-azabicyclo[2.2.1]hepta-1(7),3-dien-6-yl]pyrrolidin-2-yl]-1-(4-tert-butylphenyl)pyrrolidin-2-yl]pyrrolidin-1-yl]-5-methyl-2-thia-7-azabicyclo[2.2.1]hepta-1(7),3-diene-6-carbonyl]carbamic acid.

What is the SMILES notation for [(5R,6S)-5-(1-amino-1-oxopropan-2-yl)-6-[2-[(2S,5S)-5-[1-[(5R,6S)-5-(1-amino-1-oxopropan-2-yl)-6-(carboxycarbamoyl)-5-methyl-2-thia-7-azabicyclo[2.2.1]hepta-1(7),3-dien-6-yl]pyrrolidin-2-yl]-1-(4-tert-butylphenyl)pyrrolidin-2-yl]pyrrolidin-1-yl]-5-methyl-2-thia-7-azabicyclo[2.2.1]hepta-1(7),3-diene-6-carbonyl]carbamic acid?

The canonical SMILES for [(5R,6S)-5-(1-amino-1-oxopropan-2-yl)-6-[2-[(2S,5S)-5-[1-[(5R,6S)-5-(1-amino-1-oxopropan-2-yl)-6-(carboxycarbamoyl)-5-methyl-2-thia-7-azabicyclo[2.2.1]hepta-1(7),3-dien-6-yl]pyrrolidin-2-yl]-1-(4-tert-butylphenyl)pyrrolidin-2-yl]pyrrolidin-1-yl]-5-methyl-2-thia-7-azabicyclo[2.2.1]hepta-1(7),3-diene-6-carbonyl]carbamic acid is CC(C(N)=O)[C@]1(C)c2csc(n2)[C@]1(C(=O)NC(=O)O)N1CCCC1[C@@H]1CC[C@@H](C2CCCN2[C@@]2(C(=O)NC(=O)O)c3nc(cs3)[C@@]2(C)C(C)C(N)=O)N1c1ccc(C(C)(C)C)cc1.

What is the InChIKey of [(5R,6S)-5-(1-amino-1-oxopropan-2-yl)-6-[2-[(2S,5S)-5-[1-[(5R,6S)-5-(1-amino-1-oxopropan-2-yl)-6-(carboxycarbamoyl)-5-methyl-2-thia-7-azabicyclo[2.2.1]hepta-1(7),3-dien-6-yl]pyrrolidin-2-yl]-1-(4-tert-butylphenyl)pyrrolidin-2-yl]pyrrolidin-1-yl]-5-methyl-2-thia-7-azabicyclo[2.2.1]hepta-1(7),3-diene-6-carbonyl]carbamic acid?

The InChIKey is DNONYIBCODZPAS-WLOIMOITSA-N. The full InChI is InChI=1S/C44H57N9O8S2/c1-22(32(45)54)41(6)30-20-62-36(47-30)43(41,34(56)49-38(58)59)51-18-8-10-26(51)28-16-17-29(53(28)25-14-12-24(13-15-25)40(3,4)5)27-11-9-19-52(27)44(35(57)50-39(60)61)37-48-31(21-63-37)42(44,7)23(2)33(46)55/h12-15,20-23,26-29H,8-11,16-19H2,1-7H3,(H2,45,54)(H2,46,55)(H,49,56)(H,50,57)(H,58,59)(H,60,61)/t22?,23?,26?,27?,28-,29-,41+,42+,43-,44-/m0/s1.

What are the key properties of [(5R,6S)-5-(1-amino-1-oxopropan-2-yl)-6-[2-[(2S,5S)-5-[1-[(5R,6S)-5-(1-amino-1-oxopropan-2-yl)-6-(carboxycarbamoyl)-5-methyl-2-thia-7-azabicyclo[2.2.1]hepta-1(7),3-dien-6-yl]pyrrolidin-2-yl]-1-(4-tert-butylphenyl)pyrrolidin-2-yl]pyrrolidin-1-yl]-5-methyl-2-thia-7-azabicyclo[2.2.1]hepta-1(7),3-diene-6-carbonyl]carbamic acid?

[(5R,6S)-5-(1-amino-1-oxopropan-2-yl)-6-[2-[(2S,5S)-5-[1-[(5R,6S)-5-(1-amino-1-oxopropan-2-yl)-6-(carboxycarbamoyl)-5-methyl-2-thia-7-azabicyclo[2.2.1]hepta-1(7),3-dien-6-yl]pyrrolidin-2-yl]-1-(4-tert-butylphenyl)pyrrolidin-2-yl]pyrrolidin-1-yl]-5-methyl-2-thia-7-azabicyclo[2.2.1]hepta-1(7),3-diene-6-carbonyl]carbamic acid has a molecular weight of 904.13 g/mol, XLogP of 4.33, 11 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(5R,6S)-5-(1-amino-1-oxopropan-2-yl)-6-[2-[(2S,5S)-5-[1-[(5R,6S)-5-(1-amino-1-oxopropan-2-yl)-6-(carboxycarbamoyl)-5-methyl-2-thia-7-azabicyclo[2.2.1]hepta-1(7),3-dien-6-yl]pyrrolidin-2-yl]-1-(4-tert-butylphenyl)pyrrolidin-2-yl]pyrrolidin-1-yl]-5-methyl-2-thia-7-azabicyclo[2.2.1]hepta-1(7),3-diene-6-carbonyl]carbamic acid is sourced from PubChem (CID 87436535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).