(2S)-3-phenyl-2-[[(6S,9R,12S,15S)-4,7,10,13-tetraoxo-12-(2-phenylethyl)-6,9-bis[(4-phenylphenyl)methyl]-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carbonyl]amino]propanoic acid

C60H57N5O8 — CID 89307798

IUPAC(2S)-3-phenyl-2-[[(6S,9R,12S,15S)-4,7,10,13-tetraoxo-12-(2-phenylethyl)-6,9-bis[(4-phenylphenyl)methyl]-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carbonyl]amino]propanoic acid
SMILESO=C1COc2ccc(cc2)C[C@@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)O)NC(=O)[C@H](CCc2ccccc2)NC(=O)[C@@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)[C@H](Cc2ccc(-c3ccccc3)cc2)N1
InChIInChI=1S/C60H57N5O8/c66-55-39-73-49-32-25-44(26-33-49)37-53(59(70)65-54(60(71)72)38-41-15-7-2-8-16-41)63-56(67)50(34-27-40-13-5-1-6-14-40)62-58(69)52(36-43-23-30-48(31-24-43)46-19-11-4-12-20-46)64-57(68)51(61-55)35-42-21-28-47(29-22-42)45-17-9-3-10-18-45/h1-26,28-33,50-54H,27,34-39H2,(H,61,66)(H,62,69)(H,63,67)(H,64,68)(H,65,70)(H,71,72)/t50-,51-,52+,53-,54-/m0/s1
InChIKeyUTOLLUYCFJNDAR-JCODKRQASA-N
MW976.14 g/mol
LogP6.82
Rot. Bonds14

About (2S)-3-phenyl-2-[[(6S,9R,12S,15S)-4,7,10,13-tetraoxo-12-(2-phenylethyl)-6,9-bis[(4-phenylphenyl)methyl]-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carbonyl]amino]propanoic acid

(2S)-3-phenyl-2-[[(6S,9R,12S,15S)-4,7,10,13-tetraoxo-12-(2-phenylethyl)-6,9-bis[(4-phenylphenyl)methyl]-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carbonyl]amino]propanoic acid (PubChem CID 89307798) has the molecular formula C60H57N5O8 and a molecular weight of 976.14 g/mol. Its IUPAC name is (2S)-3-phenyl-2-[[(6S,9R,12S,15S)-4,7,10,13-tetraoxo-12-(2-phenylethyl)-6,9-bis[(4-phenylphenyl)methyl]-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-phenyl-2-[[(6S,9R,12S,15S)-4,7,10,13-tetraoxo-12-(2-phenylethyl)-6,9-bis[(4-phenylphenyl)methyl]-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carbonyl]amino]propanoic acid
PubChem CID89307798
Molecular FormulaC60H57N5O8
Molecular Weight976.14 g/mol
Exact Mass975.42
IUPAC Name(2S)-3-phenyl-2-[[(6S,9R,12S,15S)-4,7,10,13-tetraoxo-12-(2-phenylethyl)-6,9-bis[(4-phenylphenyl)methyl]-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carbonyl]amino]propanoic acid
SMILESO=C1COc2ccc(cc2)C[C@@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)O)NC(=O)[C@H](CCc2ccccc2)NC(=O)[C@@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)[C@H](Cc2ccc(-c3ccccc3)cc2)N1
InChIInChI=1S/C60H57N5O8/c66-55-39-73-49-32-25-44(26-33-49)37-53(59(70)65-54(60(71)72)38-41-15-7-2-8-16-41)63-56(67)50(34-27-40-13-5-1-6-14-40)62-58(69)52(36-43-23-30-48(31-24-43)46-19-11-4-12-20-46)64-57(68)51(61-55)35-42-21-28-47(29-22-42)45-17-9-3-10-18-45/h1-26,28-33,50-54H,27,34-39H2,(H,61,66)(H,62,69)(H,63,67)(H,64,68)(H,65,70)(H,71,72)/t50-,51-,52+,53-,54-/m0/s1
InChIKeyUTOLLUYCFJNDAR-JCODKRQASA-N
XLogP6.82
TPSA192.03 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500976.14
LogP ≤ 56.82
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2S)-3-phenyl-2-[[(6S,9R,12S,15S)-4,7,10,13-tetraoxo-12-(2-phenylethyl)-6,9-bis[(4-phenylphenyl)methyl]-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carbonyl]amino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

KH064
CID 446400
Paecilodepsipeptide A
CID 16216414
GW-559090
CID 9809516
N-Acetyl-O-benzyl-L-tyrosine
CID 71454723
Bip-tyr-thr-pro-thr(obzl)-gly
CID 44413375
O-benzyl-N-(carboxycarbonyl)-D-tyrosine
CID 44820611
Nalpha-[(Benzyloxy)carbonyl]-N-[(2s)-1-(4-Tert-Butoxyphenyl)-4-Hydroxy-3-Oxobutan-2-Yl]-L-Phenylalaninamide
CID 72200290
hnpsPLA2-IIa Inhibitor, 2a
CID 57339605
methyl N-[(1S)-1-[[(1S,3S,4S)-1-benzyl-3-hydroxy-4-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethyl-butanoyl]amino]-5-[4-(4-methoxyphenyl)phenyl]pentyl]carbamoyl]-2,2-dimethyl-propyl]carbamate
CID 56594632
cyclo[OAla-Tyr(tBu)-D-OCha-D-Val-OAla-Val-D-OLeu-D-Val-OAla-Val-D-OLeu-D-Val]
CID 122177545
2-Piperidinecarboxylic acid, 1-[(1S)-1-oxo-2-phenylbutyl]-, 1,2-ethanediylbis[imino(2-oxo-2,1-ethanediyl)oxy-3,1-phenylene[(1R)-3-(3,4-dimethoxyphenyl)propylidene]] ester, (2S,2a(2)S)-
CID 9833574
(6R,9R,12S,16E)-12-benzyl-6-[(4-hydroxyphenyl)methyl]-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-7,10,13-trione
CID 11994680

Frequently Asked Questions

What is the IUPAC name of (2S)-3-phenyl-2-[[(6S,9R,12S,15S)-4,7,10,13-tetraoxo-12-(2-phenylethyl)-6,9-bis[(4-phenylphenyl)methyl]-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carbonyl]amino]propanoic acid?
The IUPAC name of (2S)-3-phenyl-2-[[(6S,9R,12S,15S)-4,7,10,13-tetraoxo-12-(2-phenylethyl)-6,9-bis[(4-phenylphenyl)methyl]-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carbonyl]amino]propanoic acid (CID 89307798) is (2S)-3-phenyl-2-[[(6S,9R,12S,15S)-4,7,10,13-tetraoxo-12-(2-phenylethyl)-6,9-bis[(4-phenylphenyl)methyl]-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carbonyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-phenyl-2-[[(6S,9R,12S,15S)-4,7,10,13-tetraoxo-12-(2-phenylethyl)-6,9-bis[(4-phenylphenyl)methyl]-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carbonyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-phenyl-2-[[(6S,9R,12S,15S)-4,7,10,13-tetraoxo-12-(2-phenylethyl)-6,9-bis[(4-phenylphenyl)methyl]-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carbonyl]amino]propanoic acid is O=C1COc2ccc(cc2)C[C@@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)O)NC(=O)[C@H](CCc2ccccc2)NC(=O)[C@@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)[C@H](Cc2ccc(-c3ccccc3)cc2)N1.
What is the InChIKey of (2S)-3-phenyl-2-[[(6S,9R,12S,15S)-4,7,10,13-tetraoxo-12-(2-phenylethyl)-6,9-bis[(4-phenylphenyl)methyl]-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carbonyl]amino]propanoic acid?
The InChIKey is UTOLLUYCFJNDAR-JCODKRQASA-N. The full InChI is InChI=1S/C60H57N5O8/c66-55-39-73-49-32-25-44(26-33-49)37-53(59(70)65-54(60(71)72)38-41-15-7-2-8-16-41)63-56(67)50(34-27-40-13-5-1-6-14-40)62-58(69)52(36-43-23-30-48(31-24-43)46-19-11-4-12-20-46)64-57(68)51(61-55)35-42-21-28-47(29-22-42)45-17-9-3-10-18-45/h1-26,28-33,50-54H,27,34-39H2,(H,61,66)(H,62,69)(H,63,67)(H,64,68)(H,65,70)(H,71,72)/t50-,51-,52+,53-,54-/m0/s1.
What are the key properties of (2S)-3-phenyl-2-[[(6S,9R,12S,15S)-4,7,10,13-tetraoxo-12-(2-phenylethyl)-6,9-bis[(4-phenylphenyl)methyl]-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carbonyl]amino]propanoic acid?
(2S)-3-phenyl-2-[[(6S,9R,12S,15S)-4,7,10,13-tetraoxo-12-(2-phenylethyl)-6,9-bis[(4-phenylphenyl)methyl]-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carbonyl]amino]propanoic acid has a molecular weight of 976.14 g/mol, XLogP of 6.82, 14 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-phenyl-2-[[(6S,9R,12S,15S)-4,7,10,13-tetraoxo-12-(2-phenylethyl)-6,9-bis[(4-phenylphenyl)methyl]-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carbonyl]amino]propanoic acid is sourced from PubChem (CID 89307798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).