(2S)-2-[[(4R,5R,8S,11R,14S)-14-benzyl-11-[(4-bromophenyl)methyl]-4,5-dihydroxy-3,6,9,12,15-pentaoxo-8-(thiophen-2-ylmethyl)-2,7,10,13,16-pentazabicyclo[16.2.2]docosa-1(20),18,21-triene-17-carbonyl]amino]-3-phenylpropanoic acid

C46H45BrN6O10S — CID 89307682

About (2S)-2-[[(4R,5R,8S,11R,14S)-14-benzyl-11-[(4-bromophenyl)methyl]-4,5-dihydroxy-3,6,9,12,15-pentaoxo-8-(thiophen-2-ylmethyl)-2,7,10,13,16-pentazabicyclo[16.2.2]docosa-1(20),18,21-triene-17-carbonyl]amino]-3-phenylpropanoic acid

(2S)-2-[[(4R,5R,8S,11R,14S)-14-benzyl-11-[(4-bromophenyl)methyl]-4,5-dihydroxy-3,6,9,12,15-pentaoxo-8-(thiophen-2-ylmethyl)-2,7,10,13,16-pentazabicyclo[16.2.2]docosa-1(20),18,21-triene-17-carbonyl]amino]-3-phenylpropanoic acid (PubChem CID 89307682) has the molecular formula C46H45BrN6O10S and a molecular weight of 953.87 g/mol. Its IUPAC name is (2S)-2-[[(4R,5R,8S,11R,14S)-14-benzyl-11-[(4-bromophenyl)methyl]-4,5-dihydroxy-3,6,9,12,15-pentaoxo-8-(thiophen-2-ylmethyl)-2,7,10,13,16-pentazabicyclo[16.2.2]docosa-1(20),18,21-triene-17-carbonyl]amino]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(4R,5R,8S,11R,14S)-14-benzyl-11-[(4-bromophenyl)methyl]-4,5-dihydroxy-3,6,9,12,15-pentaoxo-8-(thiophen-2-ylmethyl)-2,7,10,13,16-pentazabicyclo[16.2.2]docosa-1(20),18,21-triene-17-carbonyl]amino]-3-phenylpropanoic acid
• PubChem CID: 89307682
• Molecular Formula: C46H45BrN6O10S
• Molecular Weight: 953.87 g/mol
• Exact Mass: 952.21
• IUPAC Name: (2S)-2-[[(4R,5R,8S,11R,14S)-14-benzyl-11-[(4-bromophenyl)methyl]-4,5-dihydroxy-3,6,9,12,15-pentaoxo-8-(thiophen-2-ylmethyl)-2,7,10,13,16-pentazabicyclo[16.2.2]docosa-1(20),18,21-triene-17-carbonyl]amino]-3-phenylpropanoic acid
• SMILES: O=C(N[C@@H](Cc1ccccc1)C(=O)O)C1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccc(Br)cc2)NC(=O)[C@H](Cc2cccs2)NC(=O)[C@H](O)[C@@H](O)C(=O)Nc2ccc1cc2
• InChI: InChI=1S/C46H45BrN6O10S/c47-30-17-13-28(14-18-30)23-33-40(56)50-34(22-26-8-3-1-4-9-26)42(58)53-37(43(59)52-36(46(62)63)24-27-10-5-2-6-11-27)29-15-19-31(20-16-29)48-44(60)38(54)39(55)45(61)51-35(41(57)49-33)25-32-12-7-21-64-32/h1-21,33-39,54-55H,22-25H2,(H,48,60)(H,49,57)(H,50,56)(H,51,61)(H,52,59)(H,53,58)(H,62,63)/t33-,34+,35+,36+,37?,38-,39-/m1/s1
• InChIKey: QFCLMLVOICWWKG-XONGUTCJSA-N
• XLogP: 2.34
• TPSA: 252.36 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	953.87
LogP ≤ 5	2.34
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(4R,5R,8S,11R,14S)-14-benzyl-11-[(4-bromophenyl)methyl]-4,5-dihydroxy-3,6,9,12,15-pentaoxo-8-(thiophen-2-ylmethyl)-2,7,10,13,16-pentazabicyclo[16.2.2]docosa-1(20),18,21-triene-17-carbonyl]amino]-3-phenylpropanoic acid?

The IUPAC name of (2S)-2-[[(4R,5R,8S,11R,14S)-14-benzyl-11-[(4-bromophenyl)methyl]-4,5-dihydroxy-3,6,9,12,15-pentaoxo-8-(thiophen-2-ylmethyl)-2,7,10,13,16-pentazabicyclo[16.2.2]docosa-1(20),18,21-triene-17-carbonyl]amino]-3-phenylpropanoic acid (CID 89307682) is (2S)-2-[[(4R,5R,8S,11R,14S)-14-benzyl-11-[(4-bromophenyl)methyl]-4,5-dihydroxy-3,6,9,12,15-pentaoxo-8-(thiophen-2-ylmethyl)-2,7,10,13,16-pentazabicyclo[16.2.2]docosa-1(20),18,21-triene-17-carbonyl]amino]-3-phenylpropanoic acid.

What is the SMILES notation for (2S)-2-[[(4R,5R,8S,11R,14S)-14-benzyl-11-[(4-bromophenyl)methyl]-4,5-dihydroxy-3,6,9,12,15-pentaoxo-8-(thiophen-2-ylmethyl)-2,7,10,13,16-pentazabicyclo[16.2.2]docosa-1(20),18,21-triene-17-carbonyl]amino]-3-phenylpropanoic acid?

The canonical SMILES for (2S)-2-[[(4R,5R,8S,11R,14S)-14-benzyl-11-[(4-bromophenyl)methyl]-4,5-dihydroxy-3,6,9,12,15-pentaoxo-8-(thiophen-2-ylmethyl)-2,7,10,13,16-pentazabicyclo[16.2.2]docosa-1(20),18,21-triene-17-carbonyl]amino]-3-phenylpropanoic acid is O=C(N[C@@H](Cc1ccccc1)C(=O)O)C1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccc(Br)cc2)NC(=O)[C@H](Cc2cccs2)NC(=O)[C@H](O)[C@@H](O)C(=O)Nc2ccc1cc2.

What is the InChIKey of (2S)-2-[[(4R,5R,8S,11R,14S)-14-benzyl-11-[(4-bromophenyl)methyl]-4,5-dihydroxy-3,6,9,12,15-pentaoxo-8-(thiophen-2-ylmethyl)-2,7,10,13,16-pentazabicyclo[16.2.2]docosa-1(20),18,21-triene-17-carbonyl]amino]-3-phenylpropanoic acid?

The InChIKey is QFCLMLVOICWWKG-XONGUTCJSA-N. The full InChI is InChI=1S/C46H45BrN6O10S/c47-30-17-13-28(14-18-30)23-33-40(56)50-34(22-26-8-3-1-4-9-26)42(58)53-37(43(59)52-36(46(62)63)24-27-10-5-2-6-11-27)29-15-19-31(20-16-29)48-44(60)38(54)39(55)45(61)51-35(41(57)49-33)25-32-12-7-21-64-32/h1-21,33-39,54-55H,22-25H2,(H,48,60)(H,49,57)(H,50,56)(H,51,61)(H,52,59)(H,53,58)(H,62,63)/t33-,34+,35+,36+,37?,38-,39-/m1/s1.

What are the key properties of (2S)-2-[[(4R,5R,8S,11R,14S)-14-benzyl-11-[(4-bromophenyl)methyl]-4,5-dihydroxy-3,6,9,12,15-pentaoxo-8-(thiophen-2-ylmethyl)-2,7,10,13,16-pentazabicyclo[16.2.2]docosa-1(20),18,21-triene-17-carbonyl]amino]-3-phenylpropanoic acid?

(2S)-2-[[(4R,5R,8S,11R,14S)-14-benzyl-11-[(4-bromophenyl)methyl]-4,5-dihydroxy-3,6,9,12,15-pentaoxo-8-(thiophen-2-ylmethyl)-2,7,10,13,16-pentazabicyclo[16.2.2]docosa-1(20),18,21-triene-17-carbonyl]amino]-3-phenylpropanoic acid has a molecular weight of 953.87 g/mol, XLogP of 2.34, 11 rotatable bonds, 9 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(4R,5R,8S,11R,14S)-14-benzyl-11-[(4-bromophenyl)methyl]-4,5-dihydroxy-3,6,9,12,15-pentaoxo-8-(thiophen-2-ylmethyl)-2,7,10,13,16-pentazabicyclo[16.2.2]docosa-1(20),18,21-triene-17-carbonyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 89307682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).