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

C49H67N7O10 — CID 50924070

IUPAC(2S)-2-[[(3S,6S,9S,12S,15R)-3,12-bis[(2S)-butan-2-yl]-6-[2-(4-hydroxyphenyl)ethyl]-7-methyl-2,5,8,11,14-pentaoxo-9-(2-phenylethyl)-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-(4-hydroxyphenyl)propanoic acid
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@H](NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)CCCCNC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CCc2ccc(O)cc2)N(C)C(=O)[C@H](CCc2ccccc2)NC1=O
InChIInChI=1S/C49H67N7O10/c1-6-30(3)41-45(61)50-28-12-11-15-37(52-49(66)53-39(48(64)65)29-34-18-24-36(58)25-19-34)43(59)54-42(31(4)7-2)46(62)51-38(26-20-32-13-9-8-10-14-32)47(63)56(5)40(44(60)55-41)27-21-33-16-22-35(57)23-17-33/h8-10,13-14,16-19,22-25,30-31,37-42,57-58H,6-7,11-12,15,20-21,26-29H2,1-5H3,(H,50,61)(H,51,62)(H,54,59)(H,55,60)(H,64,65)(H2,52,53,66)/t30-,31-,37+,38-,39-,40-,41-,42-/m0/s1
InChIKeyNJBYXGADSAVGAJ-CSFANIJXSA-N
MW914.11 g/mol
LogP3.70
Rot. Bonds15

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

(2S)-2-[[(3S,6S,9S,12S,15R)-3,12-bis[(2S)-butan-2-yl]-6-[2-(4-hydroxyphenyl)ethyl]-7-methyl-2,5,8,11,14-pentaoxo-9-(2-phenylethyl)-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-(4-hydroxyphenyl)propanoic acid (PubChem CID 50924070) has the molecular formula C49H67N7O10 and a molecular weight of 914.11 g/mol. Its IUPAC name is (2S)-2-[[(3S,6S,9S,12S,15R)-3,12-bis[(2S)-butan-2-yl]-6-[2-(4-hydroxyphenyl)ethyl]-7-methyl-2,5,8,11,14-pentaoxo-9-(2-phenylethyl)-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-(4-hydroxyphenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(3S,6S,9S,12S,15R)-3,12-bis[(2S)-butan-2-yl]-6-[2-(4-hydroxyphenyl)ethyl]-7-methyl-2,5,8,11,14-pentaoxo-9-(2-phenylethyl)-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-(4-hydroxyphenyl)propanoic acid
PubChem CID50924070
Molecular FormulaC49H67N7O10
Molecular Weight914.11 g/mol
Exact Mass913.49
IUPAC Name(2S)-2-[[(3S,6S,9S,12S,15R)-3,12-bis[(2S)-butan-2-yl]-6-[2-(4-hydroxyphenyl)ethyl]-7-methyl-2,5,8,11,14-pentaoxo-9-(2-phenylethyl)-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-(4-hydroxyphenyl)propanoic acid
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@H](NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)CCCCNC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CCc2ccc(O)cc2)N(C)C(=O)[C@H](CCc2ccccc2)NC1=O
InChIInChI=1S/C49H67N7O10/c1-6-30(3)41-45(61)50-28-12-11-15-37(52-49(66)53-39(48(64)65)29-34-18-24-36(58)25-19-34)43(59)54-42(31(4)7-2)46(62)51-38(26-20-32-13-9-8-10-14-32)47(63)56(5)40(44(60)55-41)27-21-33-16-22-35(57)23-17-33/h8-10,13-14,16-19,22-25,30-31,37-42,57-58H,6-7,11-12,15,20-21,26-29H2,1-5H3,(H,50,61)(H,51,62)(H,54,59)(H,55,60)(H,64,65)(H2,52,53,66)/t30-,31-,37+,38-,39-,40-,41-,42-/m0/s1
InChIKeyNJBYXGADSAVGAJ-CSFANIJXSA-N
XLogP3.70
TPSA255.60 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500914.11
LogP ≤ 53.70
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

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

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Related Compounds

(2S)-2-[[(3S,9S,12S,15R)-12-[(2R)-butan-2-yl]-3-[2-(4-hydroxyphenyl)ethyl]-7-methyl-2,5,8,11,14-pentaoxo-9-(2-phenylethyl)-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-phenylpropanoic acid
CID 163189597
5-(diaminomethylideneamino)-2-[[3,12-di(butan-2-yl)-6-[2-(4-hydroxyphenyl)ethyl]-7-methyl-2,5,8,11,14-pentaoxo-9-(2-phenylethyl)-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]pentanoic acid
CID 163180325
2-[[6-[2-(4-hydroxyphenyl)ethyl]-7-methyl-3-(2-methylsulfinylethyl)-2,5,8,11,14-pentaoxo-9-(2-phenylethyl)-12-propan-2-yl-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-phenylpropanoic acid
CID 76512076
(2S)-2-[[(3S,6R,9R,12S,15R)-3,12-bis[(2S)-butan-2-yl]-6,9-bis[2-(4-hydroxyphenyl)ethyl]-13-methyl-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-(4-hydroxyphenyl)propanoic acid
CID 163103905
(2R)-2-[[(3S,6S,9S,12S,15R)-3-benzyl-12-[(2S)-butan-2-yl]-6,9-bis[2-(4-hydroxyphenyl)ethyl]-7-methyl-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-5-(diaminomethylideneamino)pentanoic acid
CID 155802337
(2S)-2-[[(3S,9S,12S,15R)-3-[(2S)-butan-2-yl]-6,9-bis[2-(4-hydroxyphenyl)ethyl]-7-methyl-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-5-(diaminomethylideneamino)pentanoic acid
CID 177389404
(2R,3S)-2-[[(3S,6S,9R,12S,15R)-3-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)ethyl]-7-methyl-2,5,8,11,14-pentaoxo-9-(2-phenylethyl)-12-propan-2-yl-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-methylpentanoic acid
CID 163168890
2-[[3-benzyl-12-butan-2-yl-9-[2-(4-hydroxyphenyl)ethyl]-6,7-dimethyl-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-methylpentanoic acid
CID 146684830
(2S)-2-[[(3S,6S,12S,15R)-3-benzyl-12-butan-2-yl-9-[2-(4-hydroxyphenyl)ethyl]-6,7-dimethyl-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-5-(diaminomethylideneamino)pentanoic acid
CID 10700759
2-[[6-[2-(4-hydroxyphenyl)ethyl]-7-methyl-3,12-bis(2-methylsulfanylethyl)-2,5,8,11,14-pentaoxo-9-(2-phenylethyl)-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-methylpentanoic acid
CID 146684826
(2R)-2-[[(3S,6S,9R,12S,15R)-6-(2-amino-2-oxoethyl)-3-benzyl-12-[(2R)-butan-2-yl]-10-ethyl-7-methyl-2,5,8,11,14-pentaoxo-9-(2-phenylethyl)-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-phenylpropanoic acid
CID 163138801
(2S)-2-[[(3R,6R,9R,12S,15R)-3-benzyl-12-[(2R)-butan-2-yl]-6,7-dimethyl-2,5,8,11,14-pentaoxo-9-(2-phenylethyl)-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-methylbutanoic acid
CID 163108339

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(3S,6S,9S,12S,15R)-3,12-bis[(2S)-butan-2-yl]-6-[2-(4-hydroxyphenyl)ethyl]-7-methyl-2,5,8,11,14-pentaoxo-9-(2-phenylethyl)-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-(4-hydroxyphenyl)propanoic acid?
The IUPAC name of (2S)-2-[[(3S,6S,9S,12S,15R)-3,12-bis[(2S)-butan-2-yl]-6-[2-(4-hydroxyphenyl)ethyl]-7-methyl-2,5,8,11,14-pentaoxo-9-(2-phenylethyl)-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-(4-hydroxyphenyl)propanoic acid (CID 50924070) is (2S)-2-[[(3S,6S,9S,12S,15R)-3,12-bis[(2S)-butan-2-yl]-6-[2-(4-hydroxyphenyl)ethyl]-7-methyl-2,5,8,11,14-pentaoxo-9-(2-phenylethyl)-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-(4-hydroxyphenyl)propanoic acid.
What is the SMILES notation for (2S)-2-[[(3S,6S,9S,12S,15R)-3,12-bis[(2S)-butan-2-yl]-6-[2-(4-hydroxyphenyl)ethyl]-7-methyl-2,5,8,11,14-pentaoxo-9-(2-phenylethyl)-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-(4-hydroxyphenyl)propanoic acid?
The canonical SMILES for (2S)-2-[[(3S,6S,9S,12S,15R)-3,12-bis[(2S)-butan-2-yl]-6-[2-(4-hydroxyphenyl)ethyl]-7-methyl-2,5,8,11,14-pentaoxo-9-(2-phenylethyl)-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-(4-hydroxyphenyl)propanoic acid is CC[C@H](C)[C@@H]1NC(=O)[C@H](NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)CCCCNC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CCc2ccc(O)cc2)N(C)C(=O)[C@H](CCc2ccccc2)NC1=O.
What is the InChIKey of (2S)-2-[[(3S,6S,9S,12S,15R)-3,12-bis[(2S)-butan-2-yl]-6-[2-(4-hydroxyphenyl)ethyl]-7-methyl-2,5,8,11,14-pentaoxo-9-(2-phenylethyl)-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-(4-hydroxyphenyl)propanoic acid?
The InChIKey is NJBYXGADSAVGAJ-CSFANIJXSA-N. The full InChI is InChI=1S/C49H67N7O10/c1-6-30(3)41-45(61)50-28-12-11-15-37(52-49(66)53-39(48(64)65)29-34-18-24-36(58)25-19-34)43(59)54-42(31(4)7-2)46(62)51-38(26-20-32-13-9-8-10-14-32)47(63)56(5)40(44(60)55-41)27-21-33-16-22-35(57)23-17-33/h8-10,13-14,16-19,22-25,30-31,37-42,57-58H,6-7,11-12,15,20-21,26-29H2,1-5H3,(H,50,61)(H,51,62)(H,54,59)(H,55,60)(H,64,65)(H2,52,53,66)/t30-,31-,37+,38-,39-,40-,41-,42-/m0/s1.
What are the key properties of (2S)-2-[[(3S,6S,9S,12S,15R)-3,12-bis[(2S)-butan-2-yl]-6-[2-(4-hydroxyphenyl)ethyl]-7-methyl-2,5,8,11,14-pentaoxo-9-(2-phenylethyl)-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-(4-hydroxyphenyl)propanoic acid?
(2S)-2-[[(3S,6S,9S,12S,15R)-3,12-bis[(2S)-butan-2-yl]-6-[2-(4-hydroxyphenyl)ethyl]-7-methyl-2,5,8,11,14-pentaoxo-9-(2-phenylethyl)-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-(4-hydroxyphenyl)propanoic acid has a molecular weight of 914.11 g/mol, XLogP of 3.70, 15 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(3S,6S,9S,12S,15R)-3,12-bis[(2S)-butan-2-yl]-6-[2-(4-hydroxyphenyl)ethyl]-7-methyl-2,5,8,11,14-pentaoxo-9-(2-phenylethyl)-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-(4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 50924070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).