(2S)-2-[[(4R,5R,8S,11R,14S,17R)-11-[(4-bromophenyl)methyl]-4,5-dihydroxy-3,6,9,12,15-pentaoxo-14-(2-phenylethyl)-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

C48H49BrN6O10S — CID 89307709

IUPAC(2S)-2-[[(4R,5R,8S,11R,14S,17R)-11-[(4-bromophenyl)methyl]-4,5-dihydroxy-3,6,9,12,15-pentaoxo-14-(2-phenylethyl)-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=C(O)[C@H](Cc1ccccc1)NC(=O)[C@H]1Cc2ccc(cc2)NC(=O)[C@H](O)[C@@H](O)C(=O)N[C@@H](Cc2cccs2)C(=O)N[C@H](Cc2ccc(Br)cc2)C(=O)N[C@@H](CCc2ccccc2)C(=O)N1
InChIInChI=1S/C48H49BrN6O10S/c49-32-18-13-30(14-19-32)24-36-43(59)51-35(22-17-28-8-3-1-4-9-28)42(58)52-37(44(60)55-39(48(64)65)26-29-10-5-2-6-11-29)25-31-15-20-33(21-16-31)50-46(62)40(56)41(57)47(63)54-38(45(61)53-36)27-34-12-7-23-66-34/h1-16,18-21,23,35-41,56-57H,17,22,24-27H2,(H,50,62)(H,51,59)(H,52,58)(H,53,61)(H,54,63)(H,55,60)(H,64,65)/t35-,36+,37+,38-,39-,40+,41+/m0/s1
InChIKeyDZSNQDSKCKUPNH-USXSPQIASA-N
MW981.92 g/mol
LogP2.60
Rot. Bonds12

About (2S)-2-[[(4R,5R,8S,11R,14S,17R)-11-[(4-bromophenyl)methyl]-4,5-dihydroxy-3,6,9,12,15-pentaoxo-14-(2-phenylethyl)-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,5R,8S,11R,14S,17R)-11-[(4-bromophenyl)methyl]-4,5-dihydroxy-3,6,9,12,15-pentaoxo-14-(2-phenylethyl)-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 89307709) has the molecular formula C48H49BrN6O10S and a molecular weight of 981.92 g/mol. Its IUPAC name is (2S)-2-[[(4R,5R,8S,11R,14S,17R)-11-[(4-bromophenyl)methyl]-4,5-dihydroxy-3,6,9,12,15-pentaoxo-14-(2-phenylethyl)-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,5R,8S,11R,14S,17R)-11-[(4-bromophenyl)methyl]-4,5-dihydroxy-3,6,9,12,15-pentaoxo-14-(2-phenylethyl)-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 CID89307709
Molecular FormulaC48H49BrN6O10S
Molecular Weight981.92 g/mol
Exact Mass980.24
IUPAC Name(2S)-2-[[(4R,5R,8S,11R,14S,17R)-11-[(4-bromophenyl)methyl]-4,5-dihydroxy-3,6,9,12,15-pentaoxo-14-(2-phenylethyl)-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=C(O)[C@H](Cc1ccccc1)NC(=O)[C@H]1Cc2ccc(cc2)NC(=O)[C@H](O)[C@@H](O)C(=O)N[C@@H](Cc2cccs2)C(=O)N[C@H](Cc2ccc(Br)cc2)C(=O)N[C@@H](CCc2ccccc2)C(=O)N1
InChIInChI=1S/C48H49BrN6O10S/c49-32-18-13-30(14-19-32)24-36-43(59)51-35(22-17-28-8-3-1-4-9-28)42(58)52-37(44(60)55-39(48(64)65)26-29-10-5-2-6-11-29)25-31-15-20-33(21-16-31)50-46(62)40(56)41(57)47(63)54-38(45(61)53-36)27-34-12-7-23-66-34/h1-16,18-21,23,35-41,56-57H,17,22,24-27H2,(H,50,62)(H,51,59)(H,52,58)(H,53,61)(H,54,63)(H,55,60)(H,64,65)/t35-,36+,37+,38-,39-,40+,41+/m0/s1
InChIKeyDZSNQDSKCKUPNH-USXSPQIASA-N
XLogP2.60
TPSA252.36 Ų
H-Bond Donors9
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500981.92
LogP ≤ 52.60
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (2S)-2-[[(4R,5R,8S,11R,14S,17R)-11-[(4-bromophenyl)methyl]-4,5-dihydroxy-3,6,9,12,15-pentaoxo-14-(2-phenylethyl)-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,5R,8S,11R,14S,17R)-11-[(4-bromophenyl)methyl]-4,5-dihydroxy-3,6,9,12,15-pentaoxo-14-(2-phenylethyl)-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,5R,8S,11R,14S,17R)-11-[(4-bromophenyl)methyl]-4,5-dihydroxy-3,6,9,12,15-pentaoxo-14-(2-phenylethyl)-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 89307709) is (2S)-2-[[(4R,5R,8S,11R,14S,17R)-11-[(4-bromophenyl)methyl]-4,5-dihydroxy-3,6,9,12,15-pentaoxo-14-(2-phenylethyl)-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,5R,8S,11R,14S,17R)-11-[(4-bromophenyl)methyl]-4,5-dihydroxy-3,6,9,12,15-pentaoxo-14-(2-phenylethyl)-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,5R,8S,11R,14S,17R)-11-[(4-bromophenyl)methyl]-4,5-dihydroxy-3,6,9,12,15-pentaoxo-14-(2-phenylethyl)-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=C(O)[C@H](Cc1ccccc1)NC(=O)[C@H]1Cc2ccc(cc2)NC(=O)[C@H](O)[C@@H](O)C(=O)N[C@@H](Cc2cccs2)C(=O)N[C@H](Cc2ccc(Br)cc2)C(=O)N[C@@H](CCc2ccccc2)C(=O)N1.
What is the InChIKey of (2S)-2-[[(4R,5R,8S,11R,14S,17R)-11-[(4-bromophenyl)methyl]-4,5-dihydroxy-3,6,9,12,15-pentaoxo-14-(2-phenylethyl)-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 DZSNQDSKCKUPNH-USXSPQIASA-N. The full InChI is InChI=1S/C48H49BrN6O10S/c49-32-18-13-30(14-19-32)24-36-43(59)51-35(22-17-28-8-3-1-4-9-28)42(58)52-37(44(60)55-39(48(64)65)26-29-10-5-2-6-11-29)25-31-15-20-33(21-16-31)50-46(62)40(56)41(57)47(63)54-38(45(61)53-36)27-34-12-7-23-66-34/h1-16,18-21,23,35-41,56-57H,17,22,24-27H2,(H,50,62)(H,51,59)(H,52,58)(H,53,61)(H,54,63)(H,55,60)(H,64,65)/t35-,36+,37+,38-,39-,40+,41+/m0/s1.
What are the key properties of (2S)-2-[[(4R,5R,8S,11R,14S,17R)-11-[(4-bromophenyl)methyl]-4,5-dihydroxy-3,6,9,12,15-pentaoxo-14-(2-phenylethyl)-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,5R,8S,11R,14S,17R)-11-[(4-bromophenyl)methyl]-4,5-dihydroxy-3,6,9,12,15-pentaoxo-14-(2-phenylethyl)-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 981.92 g/mol, XLogP of 2.60, 12 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,17R)-11-[(4-bromophenyl)methyl]-4,5-dihydroxy-3,6,9,12,15-pentaoxo-14-(2-phenylethyl)-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 89307709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).