2-[(3R,8R,11S,14S,17S)-3-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-17-[(3-chloro-4-hydroxyphenyl)methyl]-22-hydroxy-8-(methylcarbamoyl)-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosan-14-yl]acetic acid

C48H62ClN11O13S2 — CID 58877474

About 2-[(3R,8R,11S,14S,17S)-3-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-17-[(3-chloro-4-hydroxyphenyl)methyl]-22-hydroxy-8-(methylcarbamoyl)-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosan-14-yl]acetic acid

2-[(3R,8R,11S,14S,17S)-3-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-17-[(3-chloro-4-hydroxyphenyl)methyl]-22-hydroxy-8-(methylcarbamoyl)-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosan-14-yl]acetic acid (PubChem CID 58877474) has the molecular formula C48H62ClN11O13S2 and a molecular weight of 1100.67 g/mol. Its IUPAC name is 2-[(3R,8R,11S,14S,17S)-3-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-17-[(3-chloro-4-hydroxyphenyl)methyl]-22-hydroxy-8-(methylcarbamoyl)-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosan-14-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3R,8R,11S,14S,17S)-3-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-17-[(3-chloro-4-hydroxyphenyl)methyl]-22-hydroxy-8-(methylcarbamoyl)-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosan-14-yl]acetic acid
• PubChem CID: 58877474
• Molecular Formula: C48H62ClN11O13S2
• Molecular Weight: 1100.67 g/mol
• Exact Mass: 1099.37
• IUPAC Name: 2-[(3R,8R,11S,14S,17S)-3-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-17-[(3-chloro-4-hydroxyphenyl)methyl]-22-hydroxy-8-(methylcarbamoyl)-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosan-14-yl]acetic acid
• SMILES: CNC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2ccccc2)NC(C)=O)C(=O)N2CC(O)CC2C(=O)N[C@@H](Cc2ccc(O)c(Cl)c2)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N1
• InChI: InChI=1S/C48H62ClN11O13S2/c1-24(2)12-31-42(67)58-36(41(66)50-4)21-74-75-22-37(59-45(70)34(16-28-19-51-23-52-28)55-43(68)32(53-25(3)61)14-26-8-6-5-7-9-26)48(73)60-20-29(62)17-38(60)47(72)57-33(15-27-10-11-39(63)30(49)13-27)44(69)56-35(18-40(64)65)46(71)54-31/h5-11,13,19,23-24,29,31-38,62-63H,12,14-18,20-22H2,1-4H3,(H,50,66)(H,51,52)(H,53,61)(H,54,71)(H,55,68)(H,56,69)(H,57,72)(H,58,67)(H,59,70)(H,64,65)/t29?,31-,32-,33-,34-,35-,36-,37-,38?/m0/s1
• InChIKey: NQSUQLWJOQXAPI-XDXYIMJKSA-N
• XLogP: -1.17
• TPSA: 359.55 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 15
• Rotatable Bonds: 16
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1100.67
LogP ≤ 5	-1.17
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'disulphide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,8R,11S,14S,17S)-3-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-17-[(3-chloro-4-hydroxyphenyl)methyl]-22-hydroxy-8-(methylcarbamoyl)-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosan-14-yl]acetic acid?

The IUPAC name of 2-[(3R,8R,11S,14S,17S)-3-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-17-[(3-chloro-4-hydroxyphenyl)methyl]-22-hydroxy-8-(methylcarbamoyl)-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosan-14-yl]acetic acid (CID 58877474) is 2-[(3R,8R,11S,14S,17S)-3-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-17-[(3-chloro-4-hydroxyphenyl)methyl]-22-hydroxy-8-(methylcarbamoyl)-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosan-14-yl]acetic acid.

What is the SMILES notation for 2-[(3R,8R,11S,14S,17S)-3-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-17-[(3-chloro-4-hydroxyphenyl)methyl]-22-hydroxy-8-(methylcarbamoyl)-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosan-14-yl]acetic acid?

The canonical SMILES for 2-[(3R,8R,11S,14S,17S)-3-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-17-[(3-chloro-4-hydroxyphenyl)methyl]-22-hydroxy-8-(methylcarbamoyl)-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosan-14-yl]acetic acid is CNC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2ccccc2)NC(C)=O)C(=O)N2CC(O)CC2C(=O)N[C@@H](Cc2ccc(O)c(Cl)c2)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N1.

What is the InChIKey of 2-[(3R,8R,11S,14S,17S)-3-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-17-[(3-chloro-4-hydroxyphenyl)methyl]-22-hydroxy-8-(methylcarbamoyl)-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosan-14-yl]acetic acid?

The InChIKey is NQSUQLWJOQXAPI-XDXYIMJKSA-N. The full InChI is InChI=1S/C48H62ClN11O13S2/c1-24(2)12-31-42(67)58-36(41(66)50-4)21-74-75-22-37(59-45(70)34(16-28-19-51-23-52-28)55-43(68)32(53-25(3)61)14-26-8-6-5-7-9-26)48(73)60-20-29(62)17-38(60)47(72)57-33(15-27-10-11-39(63)30(49)13-27)44(69)56-35(18-40(64)65)46(71)54-31/h5-11,13,19,23-24,29,31-38,62-63H,12,14-18,20-22H2,1-4H3,(H,50,66)(H,51,52)(H,53,61)(H,54,71)(H,55,68)(H,56,69)(H,57,72)(H,58,67)(H,59,70)(H,64,65)/t29?,31-,32-,33-,34-,35-,36-,37-,38?/m0/s1.

What are the key properties of 2-[(3R,8R,11S,14S,17S)-3-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-17-[(3-chloro-4-hydroxyphenyl)methyl]-22-hydroxy-8-(methylcarbamoyl)-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosan-14-yl]acetic acid?

2-[(3R,8R,11S,14S,17S)-3-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-17-[(3-chloro-4-hydroxyphenyl)methyl]-22-hydroxy-8-(methylcarbamoyl)-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosan-14-yl]acetic acid has a molecular weight of 1100.67 g/mol, XLogP of -1.17, 16 rotatable bonds, 12 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R,8R,11S,14S,17S)-3-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-17-[(3-chloro-4-hydroxyphenyl)methyl]-22-hydroxy-8-(methylcarbamoyl)-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosan-14-yl]acetic acid is sourced from PubChem (CID 58877474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).