(2S,3S)-2-[[(3R,6R,9S,12R,15R)-3-(acetyloxymethyl)-6-[2-(4-hydroxyphenyl)ethyl]-7-methyl-12-(2-methylsulfanylethyl)-2,5,8,11,14-pentaoxo-9-(2-phenylethyl)-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-methylpentanoic acid

C44H63N7O11S — CID 163177227

IUPAC(2S,3S)-2-[[(3R,6R,9S,12R,15R)-3-(acetyloxymethyl)-6-[2-(4-hydroxyphenyl)ethyl]-7-methyl-12-(2-methylsulfanylethyl)-2,5,8,11,14-pentaoxo-9-(2-phenylethyl)-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)N[C@@H]1CCCCNC(=O)[C@@H](COC(C)=O)NC(=O)[C@@H](CCc2ccc(O)cc2)N(C)C(=O)[C@H](CCc2ccccc2)NC(=O)[C@@H](CCSC)NC1=O)C(=O)O
InChIInChI=1S/C44H63N7O11S/c1-6-27(2)37(43(59)60)50-44(61)49-32-14-10-11-24-45-38(54)35(26-62-28(3)52)48-41(57)36(22-18-30-15-19-31(53)20-16-30)51(4)42(58)34(21-17-29-12-8-7-9-13-29)47-40(56)33(23-25-63-5)46-39(32)55/h7-9,12-13,15-16,19-20,27,32-37,53H,6,10-11,14,17-18,21-26H2,1-5H3,(H,45,54)(H,46,55)(H,47,56)(H,48,57)(H,59,60)(H2,49,50,61)/t27-,32+,33+,34-,35+,36+,37-/m0/s1
InChIKeyXTDLZZLFKOTTLJ-QOEGXQIMSA-N
MW898.09 g/mol
LogP2.02
Rot. Bonds16

About (2S,3S)-2-[[(3R,6R,9S,12R,15R)-3-(acetyloxymethyl)-6-[2-(4-hydroxyphenyl)ethyl]-7-methyl-12-(2-methylsulfanylethyl)-2,5,8,11,14-pentaoxo-9-(2-phenylethyl)-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-methylpentanoic acid

(2S,3S)-2-[[(3R,6R,9S,12R,15R)-3-(acetyloxymethyl)-6-[2-(4-hydroxyphenyl)ethyl]-7-methyl-12-(2-methylsulfanylethyl)-2,5,8,11,14-pentaoxo-9-(2-phenylethyl)-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-methylpentanoic acid (PubChem CID 163177227) has the molecular formula C44H63N7O11S and a molecular weight of 898.09 g/mol. Its IUPAC name is (2S,3S)-2-[[(3R,6R,9S,12R,15R)-3-(acetyloxymethyl)-6-[2-(4-hydroxyphenyl)ethyl]-7-methyl-12-(2-methylsulfanylethyl)-2,5,8,11,14-pentaoxo-9-(2-phenylethyl)-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-[[(3R,6R,9S,12R,15R)-3-(acetyloxymethyl)-6-[2-(4-hydroxyphenyl)ethyl]-7-methyl-12-(2-methylsulfanylethyl)-2,5,8,11,14-pentaoxo-9-(2-phenylethyl)-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-methylpentanoic acid
PubChem CID163177227
Molecular FormulaC44H63N7O11S
Molecular Weight898.09 g/mol
Exact Mass897.43
IUPAC Name(2S,3S)-2-[[(3R,6R,9S,12R,15R)-3-(acetyloxymethyl)-6-[2-(4-hydroxyphenyl)ethyl]-7-methyl-12-(2-methylsulfanylethyl)-2,5,8,11,14-pentaoxo-9-(2-phenylethyl)-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)N[C@@H]1CCCCNC(=O)[C@@H](COC(C)=O)NC(=O)[C@@H](CCc2ccc(O)cc2)N(C)C(=O)[C@H](CCc2ccccc2)NC(=O)[C@@H](CCSC)NC1=O)C(=O)O
InChIInChI=1S/C44H63N7O11S/c1-6-27(2)37(43(59)60)50-44(61)49-32-14-10-11-24-45-38(54)35(26-62-28(3)52)48-41(57)36(22-18-30-15-19-31(53)20-16-30)51(4)42(58)34(21-17-29-12-8-7-9-13-29)47-40(56)33(23-25-63-5)46-39(32)55/h7-9,12-13,15-16,19-20,27,32-37,53H,6,10-11,14,17-18,21-26H2,1-5H3,(H,45,54)(H,46,55)(H,47,56)(H,48,57)(H,59,60)(H2,49,50,61)/t27-,32+,33+,34-,35+,36+,37-/m0/s1
InChIKeyXTDLZZLFKOTTLJ-QOEGXQIMSA-N
XLogP2.02
TPSA261.67 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500898.09
LogP ≤ 52.02
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

Analyze (2S,3S)-2-[[(3R,6R,9S,12R,15R)-3-(acetyloxymethyl)-6-[2-(4-hydroxyphenyl)ethyl]-7-methyl-12-(2-methylsulfanylethyl)-2,5,8,11,14-pentaoxo-9-(2-phenylethyl)-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-methylpentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[[(3R,6R,9S,12R,15R)-3-(acetyloxymethyl)-6-[2-(4-hydroxyphenyl)ethyl]-7-methyl-12-(2-methylsulfanylethyl)-2,5,8,11,14-pentaoxo-9-(2-phenylethyl)-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-methylpentanoic acid?
The IUPAC name of (2S,3S)-2-[[(3R,6R,9S,12R,15R)-3-(acetyloxymethyl)-6-[2-(4-hydroxyphenyl)ethyl]-7-methyl-12-(2-methylsulfanylethyl)-2,5,8,11,14-pentaoxo-9-(2-phenylethyl)-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-methylpentanoic acid (CID 163177227) is (2S,3S)-2-[[(3R,6R,9S,12R,15R)-3-(acetyloxymethyl)-6-[2-(4-hydroxyphenyl)ethyl]-7-methyl-12-(2-methylsulfanylethyl)-2,5,8,11,14-pentaoxo-9-(2-phenylethyl)-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-methylpentanoic acid.
What is the SMILES notation for (2S,3S)-2-[[(3R,6R,9S,12R,15R)-3-(acetyloxymethyl)-6-[2-(4-hydroxyphenyl)ethyl]-7-methyl-12-(2-methylsulfanylethyl)-2,5,8,11,14-pentaoxo-9-(2-phenylethyl)-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-methylpentanoic acid?
The canonical SMILES for (2S,3S)-2-[[(3R,6R,9S,12R,15R)-3-(acetyloxymethyl)-6-[2-(4-hydroxyphenyl)ethyl]-7-methyl-12-(2-methylsulfanylethyl)-2,5,8,11,14-pentaoxo-9-(2-phenylethyl)-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-methylpentanoic acid is CC[C@H](C)[C@H](NC(=O)N[C@@H]1CCCCNC(=O)[C@@H](COC(C)=O)NC(=O)[C@@H](CCc2ccc(O)cc2)N(C)C(=O)[C@H](CCc2ccccc2)NC(=O)[C@@H](CCSC)NC1=O)C(=O)O.
What is the InChIKey of (2S,3S)-2-[[(3R,6R,9S,12R,15R)-3-(acetyloxymethyl)-6-[2-(4-hydroxyphenyl)ethyl]-7-methyl-12-(2-methylsulfanylethyl)-2,5,8,11,14-pentaoxo-9-(2-phenylethyl)-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-methylpentanoic acid?
The InChIKey is XTDLZZLFKOTTLJ-QOEGXQIMSA-N. The full InChI is InChI=1S/C44H63N7O11S/c1-6-27(2)37(43(59)60)50-44(61)49-32-14-10-11-24-45-38(54)35(26-62-28(3)52)48-41(57)36(22-18-30-15-19-31(53)20-16-30)51(4)42(58)34(21-17-29-12-8-7-9-13-29)47-40(56)33(23-25-63-5)46-39(32)55/h7-9,12-13,15-16,19-20,27,32-37,53H,6,10-11,14,17-18,21-26H2,1-5H3,(H,45,54)(H,46,55)(H,47,56)(H,48,57)(H,59,60)(H2,49,50,61)/t27-,32+,33+,34-,35+,36+,37-/m0/s1.
What are the key properties of (2S,3S)-2-[[(3R,6R,9S,12R,15R)-3-(acetyloxymethyl)-6-[2-(4-hydroxyphenyl)ethyl]-7-methyl-12-(2-methylsulfanylethyl)-2,5,8,11,14-pentaoxo-9-(2-phenylethyl)-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-methylpentanoic acid?
(2S,3S)-2-[[(3R,6R,9S,12R,15R)-3-(acetyloxymethyl)-6-[2-(4-hydroxyphenyl)ethyl]-7-methyl-12-(2-methylsulfanylethyl)-2,5,8,11,14-pentaoxo-9-(2-phenylethyl)-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-methylpentanoic acid has a molecular weight of 898.09 g/mol, XLogP of 2.02, 16 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[[(3R,6R,9S,12R,15R)-3-(acetyloxymethyl)-6-[2-(4-hydroxyphenyl)ethyl]-7-methyl-12-(2-methylsulfanylethyl)-2,5,8,11,14-pentaoxo-9-(2-phenylethyl)-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-methylpentanoic acid is sourced from PubChem (CID 163177227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).