(2S)-2-[[(2S)-2-[[(12S,15S)-15-[[(2S,3S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]-3,6,14-trioxo-2,7,13-triazabicyclo[15.2.2]henicosa-1(19),17,20-triene-12-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid

C48H62N8O12S — CID 11672472

IUPAC(2S)-2-[[(2S)-2-[[(12S,15S)-15-[[(2S,3S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]-3,6,14-trioxo-2,7,13-triazabicyclo[15.2.2]henicosa-1(19),17,20-triene-12-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)[C@H](CS)NC(C)=O)C(=O)N[C@H]1Cc2ccc(cc2)NC(=O)CCC(=O)NCCCC[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)NC1=O
InChIInChI=1S/C48H62N8O12S/c1-4-27(2)42(56-46(65)39(26-69)50-28(3)57)47(66)54-37-23-29-8-14-32(15-9-29)51-41(61)21-20-40(60)49-22-6-5-7-35(52-44(37)63)43(62)53-36(24-30-10-16-33(58)17-11-30)45(64)55-38(48(67)68)25-31-12-18-34(59)19-13-31/h8-19,27,35-39,42,58-59,69H,4-7,20-26H2,1-3H3,(H,49,60)(H,50,57)(H,51,61)(H,52,63)(H,53,62)(H,54,66)(H,55,64)(H,56,65)(H,67,68)/t27-,35-,36-,37-,38-,39-,42-/m0/s1
InChIKeyMSNAUWYMHLMESN-ONJIFFAKSA-N
MW975.13 g/mol
LogP1.13
Rot. Bonds17

About (2S)-2-[[(2S)-2-[[(12S,15S)-15-[[(2S,3S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]-3,6,14-trioxo-2,7,13-triazabicyclo[15.2.2]henicosa-1(19),17,20-triene-12-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid

(2S)-2-[[(2S)-2-[[(12S,15S)-15-[[(2S,3S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]-3,6,14-trioxo-2,7,13-triazabicyclo[15.2.2]henicosa-1(19),17,20-triene-12-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid (PubChem CID 11672472) has the molecular formula C48H62N8O12S and a molecular weight of 975.13 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(12S,15S)-15-[[(2S,3S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]-3,6,14-trioxo-2,7,13-triazabicyclo[15.2.2]henicosa-1(19),17,20-triene-12-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[(12S,15S)-15-[[(2S,3S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]-3,6,14-trioxo-2,7,13-triazabicyclo[15.2.2]henicosa-1(19),17,20-triene-12-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
PubChem CID11672472
Molecular FormulaC48H62N8O12S
Molecular Weight975.13 g/mol
Exact Mass974.42
IUPAC Name(2S)-2-[[(2S)-2-[[(12S,15S)-15-[[(2S,3S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]-3,6,14-trioxo-2,7,13-triazabicyclo[15.2.2]henicosa-1(19),17,20-triene-12-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)[C@H](CS)NC(C)=O)C(=O)N[C@H]1Cc2ccc(cc2)NC(=O)CCC(=O)NCCCC[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)NC1=O
InChIInChI=1S/C48H62N8O12S/c1-4-27(2)42(56-46(65)39(26-69)50-28(3)57)47(66)54-37-23-29-8-14-32(15-9-29)51-41(61)21-20-40(60)49-22-6-5-7-35(52-44(37)63)43(62)53-36(24-30-10-16-33(58)17-11-30)45(64)55-38(48(67)68)25-31-12-18-34(59)19-13-31/h8-19,27,35-39,42,58-59,69H,4-7,20-26H2,1-3H3,(H,49,60)(H,50,57)(H,51,61)(H,52,63)(H,53,62)(H,54,66)(H,55,64)(H,56,65)(H,67,68)/t27-,35-,36-,37-,38-,39-,42-/m0/s1
InChIKeyMSNAUWYMHLMESN-ONJIFFAKSA-N
XLogP1.13
TPSA310.56 Ų
H-Bond Donors12
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500975.13
LogP ≤ 51.13
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (2S)-2-[[(2S)-2-[[(12S,15S)-15-[[(2S,3S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]-3,6,14-trioxo-2,7,13-triazabicyclo[15.2.2]henicosa-1(19),17,20-triene-12-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid with MolForge

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Related Compounds

(2S)-2-amino-3-(4-hydroxyphenyl)-N-[(1R)-1-[({[(2S)-1-oxo-3-phenyl-1-[4-(N-phenylpropanamido)piperidin-1-yl]propan-2-yl]carbamoyl}methyl)carbamoyl]ethyl]propanamide
CID 23635042
(2S)-2-amino-3-(4-hydroxyphenyl)-N-[(1R)-1-[({[(2S)-1-oxo-1-{4-oxo-4-[4-(N-phenylpropanamido)piperidin-1-yl]butanehydrazido}-3-phenylpropan-2-yl]carbamoyl}methyl)carbamoyl]ethyl]propanamide
CID 23635166
Tyr-D-Ala-Gly-NMePhe
CID 45483974
(S)-2-({(4R,7S)-13-[(S)-2-Amino-3-(4-hydroxy-phenyl)-propionylamino]-7-benzyl-14,14-dimethyl-6,9,12-trioxo-1,2-dithia-5,8,11-triaza-cyclotetradecane-4-carbonyl}-amino)-3-phenyl-propionic acid
CID 10033099
H-Asp-Arg-Val-Tyr-aIle-Phe(4-NH2)-Pro-Phe-OH
CID 44417234
2-((S)-2-((S)-1-((4R,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-13-benzyl-16-(4-hydroxybenzyl)-10-isobutyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosane-4-carbonyl)pyrrolidine-2-carboxamido)-6-(2-aminobenzamido)hexanamido)acetic acid
CID 54584266
(2S)-N-[(2S)-6-amino-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]-1-[(4R,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-16-[(4-azidophenyl)methyl]-13-benzyl-19,19-dimethyl-6,9,12,15,18-pentaoxo-10-propan-2-yl-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carboxamide
CID 71458135
(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-2-methylpropanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-N'-[2-oxo-2-(N-[1-(2-phenylethyl)piperidin-4-yl]anilino)ethyl]pentanediamide
CID 71624288
(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methyl-N-[2-oxo-2-(N-[1-(2-phenylethyl)piperidin-4-yl]anilino)ethyl]pentanamide
CID 71625485
(2S)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methyl-N-[2-oxo-2-(N-[1-(2-phenylethyl)piperidin-4-yl]anilino)ethyl]pentanamide
CID 71625601
H-Ala-Cys(1)-Phe-Cha-Lys-Tyr-Cys(1)-Val-OH
CID 72793527
(2S)-2-amino-3-(4-hydroxyphenyl)-N-[(2R)-1-oxo-1-[[2-oxo-2-[[(2S)-1-oxo-1-[[2-oxo-2-[[2-oxo-2-(N-[1-(2-phenylethyl)piperidin-4-yl]anilino)ethyl]amino]ethyl]amino]-3-phenylpropan-2-yl]amino]ethyl]amino]propan-2-yl]propanamide
CID 73354965

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(12S,15S)-15-[[(2S,3S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]-3,6,14-trioxo-2,7,13-triazabicyclo[15.2.2]henicosa-1(19),17,20-triene-12-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[[(12S,15S)-15-[[(2S,3S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]-3,6,14-trioxo-2,7,13-triazabicyclo[15.2.2]henicosa-1(19),17,20-triene-12-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid (CID 11672472) is (2S)-2-[[(2S)-2-[[(12S,15S)-15-[[(2S,3S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]-3,6,14-trioxo-2,7,13-triazabicyclo[15.2.2]henicosa-1(19),17,20-triene-12-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[(12S,15S)-15-[[(2S,3S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]-3,6,14-trioxo-2,7,13-triazabicyclo[15.2.2]henicosa-1(19),17,20-triene-12-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[[(12S,15S)-15-[[(2S,3S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]-3,6,14-trioxo-2,7,13-triazabicyclo[15.2.2]henicosa-1(19),17,20-triene-12-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid is CC[C@H](C)[C@H](NC(=O)[C@H](CS)NC(C)=O)C(=O)N[C@H]1Cc2ccc(cc2)NC(=O)CCC(=O)NCCCC[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)NC1=O.
What is the InChIKey of (2S)-2-[[(2S)-2-[[(12S,15S)-15-[[(2S,3S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]-3,6,14-trioxo-2,7,13-triazabicyclo[15.2.2]henicosa-1(19),17,20-triene-12-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?
The InChIKey is MSNAUWYMHLMESN-ONJIFFAKSA-N. The full InChI is InChI=1S/C48H62N8O12S/c1-4-27(2)42(56-46(65)39(26-69)50-28(3)57)47(66)54-37-23-29-8-14-32(15-9-29)51-41(61)21-20-40(60)49-22-6-5-7-35(52-44(37)63)43(62)53-36(24-30-10-16-33(58)17-11-30)45(64)55-38(48(67)68)25-31-12-18-34(59)19-13-31/h8-19,27,35-39,42,58-59,69H,4-7,20-26H2,1-3H3,(H,49,60)(H,50,57)(H,51,61)(H,52,63)(H,53,62)(H,54,66)(H,55,64)(H,56,65)(H,67,68)/t27-,35-,36-,37-,38-,39-,42-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[(12S,15S)-15-[[(2S,3S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]-3,6,14-trioxo-2,7,13-triazabicyclo[15.2.2]henicosa-1(19),17,20-triene-12-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?
(2S)-2-[[(2S)-2-[[(12S,15S)-15-[[(2S,3S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]-3,6,14-trioxo-2,7,13-triazabicyclo[15.2.2]henicosa-1(19),17,20-triene-12-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid has a molecular weight of 975.13 g/mol, XLogP of 1.13, 17 rotatable bonds, 12 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[(12S,15S)-15-[[(2S,3S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]-3,6,14-trioxo-2,7,13-triazabicyclo[15.2.2]henicosa-1(19),17,20-triene-12-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 11672472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).