(2S)-2-[[(4R,8S,11R,14S,17S)-14-benzyl-11-[(4-bromophenyl)methyl]-4-hydroxy-3,6,9,12,15-pentaoxo-8-(thiophen-2-ylmethyl)-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carbonyl]amino]-3-phenylpropanoic acid

C47H47BrN6O9S — CID 89064229

IUPAC(2S)-2-[[(4R,8S,11R,14S,17S)-14-benzyl-11-[(4-bromophenyl)methyl]-4-hydroxy-3,6,9,12,15-pentaoxo-8-(thiophen-2-ylmethyl)-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carbonyl]amino]-3-phenylpropanoic acid
SMILESO=C1C[C@@H](O)C(=O)Nc2ccc(cc2)C[C@@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccc(Br)cc2)NC(=O)[C@H](Cc2cccs2)N1
InChIInChI=1S/C47H47BrN6O9S/c48-32-17-13-30(14-18-32)23-36-43(58)51-35(22-28-8-3-1-4-9-28)42(57)52-37(44(59)54-39(47(62)63)25-29-10-5-2-6-11-29)24-31-15-19-33(20-16-31)49-46(61)40(55)27-41(56)50-38(45(60)53-36)26-34-12-7-21-64-34/h1-21,35-40,55H,22-27H2,(H,49,61)(H,50,56)(H,51,58)(H,52,57)(H,53,60)(H,54,59)(H,62,63)/t35-,36+,37-,38-,39-,40+/m0/s1
InChIKeyMRTCBFXYUGOJJL-XEFRWIGPSA-N
MW951.90 g/mol
LogP3.24
Rot. Bonds11

About (2S)-2-[[(4R,8S,11R,14S,17S)-14-benzyl-11-[(4-bromophenyl)methyl]-4-hydroxy-3,6,9,12,15-pentaoxo-8-(thiophen-2-ylmethyl)-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carbonyl]amino]-3-phenylpropanoic acid

(2S)-2-[[(4R,8S,11R,14S,17S)-14-benzyl-11-[(4-bromophenyl)methyl]-4-hydroxy-3,6,9,12,15-pentaoxo-8-(thiophen-2-ylmethyl)-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carbonyl]amino]-3-phenylpropanoic acid (PubChem CID 89064229) has the molecular formula C47H47BrN6O9S and a molecular weight of 951.90 g/mol. Its IUPAC name is (2S)-2-[[(4R,8S,11R,14S,17S)-14-benzyl-11-[(4-bromophenyl)methyl]-4-hydroxy-3,6,9,12,15-pentaoxo-8-(thiophen-2-ylmethyl)-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carbonyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(4R,8S,11R,14S,17S)-14-benzyl-11-[(4-bromophenyl)methyl]-4-hydroxy-3,6,9,12,15-pentaoxo-8-(thiophen-2-ylmethyl)-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carbonyl]amino]-3-phenylpropanoic acid
PubChem CID89064229
Molecular FormulaC47H47BrN6O9S
Molecular Weight951.90 g/mol
Exact Mass950.23
IUPAC Name(2S)-2-[[(4R,8S,11R,14S,17S)-14-benzyl-11-[(4-bromophenyl)methyl]-4-hydroxy-3,6,9,12,15-pentaoxo-8-(thiophen-2-ylmethyl)-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carbonyl]amino]-3-phenylpropanoic acid
SMILESO=C1C[C@@H](O)C(=O)Nc2ccc(cc2)C[C@@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccc(Br)cc2)NC(=O)[C@H](Cc2cccs2)N1
InChIInChI=1S/C47H47BrN6O9S/c48-32-17-13-30(14-18-32)23-36-43(58)51-35(22-28-8-3-1-4-9-28)42(57)52-37(44(59)54-39(47(62)63)25-29-10-5-2-6-11-29)24-31-15-19-33(20-16-31)49-46(61)40(55)27-41(56)50-38(45(60)53-36)26-34-12-7-21-64-34/h1-21,35-40,55H,22-27H2,(H,49,61)(H,50,56)(H,51,58)(H,52,57)(H,53,60)(H,54,59)(H,62,63)/t35-,36+,37-,38-,39-,40+/m0/s1
InChIKeyMRTCBFXYUGOJJL-XEFRWIGPSA-N
XLogP3.24
TPSA232.13 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500951.90
LogP ≤ 53.24
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2S)-2-[[(4R,8S,11R,14S,17S)-14-benzyl-11-[(4-bromophenyl)methyl]-4-hydroxy-3,6,9,12,15-pentaoxo-8-(thiophen-2-ylmethyl)-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carbonyl]amino]-3-phenylpropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(4R,8S,11R,14S,17S)-14-benzyl-11-[(4-bromophenyl)methyl]-4-hydroxy-3,6,9,12,15-pentaoxo-8-(thiophen-2-ylmethyl)-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carbonyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[[(4R,8S,11R,14S,17S)-14-benzyl-11-[(4-bromophenyl)methyl]-4-hydroxy-3,6,9,12,15-pentaoxo-8-(thiophen-2-ylmethyl)-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carbonyl]amino]-3-phenylpropanoic acid (CID 89064229) is (2S)-2-[[(4R,8S,11R,14S,17S)-14-benzyl-11-[(4-bromophenyl)methyl]-4-hydroxy-3,6,9,12,15-pentaoxo-8-(thiophen-2-ylmethyl)-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carbonyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[[(4R,8S,11R,14S,17S)-14-benzyl-11-[(4-bromophenyl)methyl]-4-hydroxy-3,6,9,12,15-pentaoxo-8-(thiophen-2-ylmethyl)-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carbonyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[[(4R,8S,11R,14S,17S)-14-benzyl-11-[(4-bromophenyl)methyl]-4-hydroxy-3,6,9,12,15-pentaoxo-8-(thiophen-2-ylmethyl)-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carbonyl]amino]-3-phenylpropanoic acid is O=C1C[C@@H](O)C(=O)Nc2ccc(cc2)C[C@@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccc(Br)cc2)NC(=O)[C@H](Cc2cccs2)N1.
What is the InChIKey of (2S)-2-[[(4R,8S,11R,14S,17S)-14-benzyl-11-[(4-bromophenyl)methyl]-4-hydroxy-3,6,9,12,15-pentaoxo-8-(thiophen-2-ylmethyl)-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carbonyl]amino]-3-phenylpropanoic acid?
The InChIKey is MRTCBFXYUGOJJL-XEFRWIGPSA-N. The full InChI is InChI=1S/C47H47BrN6O9S/c48-32-17-13-30(14-18-32)23-36-43(58)51-35(22-28-8-3-1-4-9-28)42(57)52-37(44(59)54-39(47(62)63)25-29-10-5-2-6-11-29)24-31-15-19-33(20-16-31)49-46(61)40(55)27-41(56)50-38(45(60)53-36)26-34-12-7-21-64-34/h1-21,35-40,55H,22-27H2,(H,49,61)(H,50,56)(H,51,58)(H,52,57)(H,53,60)(H,54,59)(H,62,63)/t35-,36+,37-,38-,39-,40+/m0/s1.
What are the key properties of (2S)-2-[[(4R,8S,11R,14S,17S)-14-benzyl-11-[(4-bromophenyl)methyl]-4-hydroxy-3,6,9,12,15-pentaoxo-8-(thiophen-2-ylmethyl)-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carbonyl]amino]-3-phenylpropanoic acid?
(2S)-2-[[(4R,8S,11R,14S,17S)-14-benzyl-11-[(4-bromophenyl)methyl]-4-hydroxy-3,6,9,12,15-pentaoxo-8-(thiophen-2-ylmethyl)-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carbonyl]amino]-3-phenylpropanoic acid has a molecular weight of 951.90 g/mol, XLogP of 3.24, 11 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(4R,8S,11R,14S,17S)-14-benzyl-11-[(4-bromophenyl)methyl]-4-hydroxy-3,6,9,12,15-pentaoxo-8-(thiophen-2-ylmethyl)-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carbonyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 89064229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).