(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S,3S)-2-[3-[6-[2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]ethyl]dibenzofuran-4-yl]propanoylamino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid

C70H87N11O15 — CID 56675496

IUPAC(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S,3S)-2-[3-[6-[2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]ethyl]dibenzofuran-4-yl]propanoylamino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid
SMILESCC[C@@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)[C@H](C)O)C(=O)NCCc1cccc2c1oc1c(CCC(=O)N[C@H](C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc3ccccc3)C(=O)O)[C@H](C)O)cccc12
InChIInChI=1S/C70H87N11O15/c1-7-38(4)58(80-69(93)60(40(6)83)81-66(90)52(31-37(2)3)75-63(87)50(71)34-45-36-74-51-22-12-11-19-47(45)51)67(91)73-30-29-44-18-14-21-49-48-20-13-17-43(61(48)96-62(44)49)25-28-57(86)79-59(39(5)82)68(92)77-53(32-42-23-26-46(84)27-24-42)64(88)76-54(35-56(72)85)65(89)78-55(70(94)95)33-41-15-9-8-10-16-41/h8-24,26-27,36-40,50,52-55,58-60,74,82-84H,7,25,28-35,71H2,1-6H3,(H2,72,85)(H,73,91)(H,75,87)(H,76,88)(H,77,92)(H,78,89)(H,79,86)(H,80,93)(H,81,90)(H,94,95)/t38-,39+,40+,50+,52+,53+,54+,55+,58+,59+,60+/m1/s1
InChIKeyGOPWXQJEBKGIQV-OXOCQQOTSA-N
MW1322.53 g/mol
LogP2.63
Rot. Bonds35

About (2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S,3S)-2-[3-[6-[2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]ethyl]dibenzofuran-4-yl]propanoylamino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid

(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S,3S)-2-[3-[6-[2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]ethyl]dibenzofuran-4-yl]propanoylamino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid (PubChem CID 56675496) has the molecular formula C70H87N11O15 and a molecular weight of 1322.53 g/mol. Its IUPAC name is (2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S,3S)-2-[3-[6-[2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]ethyl]dibenzofuran-4-yl]propanoylamino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S,3S)-2-[3-[6-[2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]ethyl]dibenzofuran-4-yl]propanoylamino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid
PubChem CID56675496
Molecular FormulaC70H87N11O15
Molecular Weight1322.53 g/mol
Exact Mass1321.64
IUPAC Name(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S,3S)-2-[3-[6-[2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]ethyl]dibenzofuran-4-yl]propanoylamino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid
SMILESCC[C@@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)[C@H](C)O)C(=O)NCCc1cccc2c1oc1c(CCC(=O)N[C@H](C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc3ccccc3)C(=O)O)[C@H](C)O)cccc12
InChIInChI=1S/C70H87N11O15/c1-7-38(4)58(80-69(93)60(40(6)83)81-66(90)52(31-37(2)3)75-63(87)50(71)34-45-36-74-51-22-12-11-19-47(45)51)67(91)73-30-29-44-18-14-21-49-48-20-13-17-43(61(48)96-62(44)49)25-28-57(86)79-59(39(5)82)68(92)77-53(32-42-23-26-46(84)27-24-42)64(88)76-54(35-56(72)85)65(89)78-55(70(94)95)33-41-15-9-8-10-16-41/h8-24,26-27,36-40,50,52-55,58-60,74,82-84H,7,25,28-35,71H2,1-6H3,(H2,72,85)(H,73,91)(H,75,87)(H,76,88)(H,77,92)(H,78,89)(H,79,86)(H,80,93)(H,81,90)(H,94,95)/t38-,39+,40+,50+,52+,53+,54+,55+,58+,59+,60+/m1/s1
InChIKeyGOPWXQJEBKGIQV-OXOCQQOTSA-N
XLogP2.63
TPSA428.83 Ų
H-Bond Donors15
H-Bond Acceptors15
Rotatable Bonds35
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001322.53
LogP ≤ 52.63
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1015

Analyze (2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S,3S)-2-[3-[6-[2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]ethyl]dibenzofuran-4-yl]propanoylamino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S,3S)-2-[3-[6-[2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]ethyl]dibenzofuran-4-yl]propanoylamino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S,3S)-2-[3-[6-[2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]ethyl]dibenzofuran-4-yl]propanoylamino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid (CID 56675496) is (2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S,3S)-2-[3-[6-[2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]ethyl]dibenzofuran-4-yl]propanoylamino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S,3S)-2-[3-[6-[2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]ethyl]dibenzofuran-4-yl]propanoylamino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S,3S)-2-[3-[6-[2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]ethyl]dibenzofuran-4-yl]propanoylamino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid is CC[C@@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)[C@H](C)O)C(=O)NCCc1cccc2c1oc1c(CCC(=O)N[C@H](C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc3ccccc3)C(=O)O)[C@H](C)O)cccc12.
What is the InChIKey of (2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S,3S)-2-[3-[6-[2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]ethyl]dibenzofuran-4-yl]propanoylamino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid?
The InChIKey is GOPWXQJEBKGIQV-OXOCQQOTSA-N. The full InChI is InChI=1S/C70H87N11O15/c1-7-38(4)58(80-69(93)60(40(6)83)81-66(90)52(31-37(2)3)75-63(87)50(71)34-45-36-74-51-22-12-11-19-47(45)51)67(91)73-30-29-44-18-14-21-49-48-20-13-17-43(61(48)96-62(44)49)25-28-57(86)79-59(39(5)82)68(92)77-53(32-42-23-26-46(84)27-24-42)64(88)76-54(35-56(72)85)65(89)78-55(70(94)95)33-41-15-9-8-10-16-41/h8-24,26-27,36-40,50,52-55,58-60,74,82-84H,7,25,28-35,71H2,1-6H3,(H2,72,85)(H,73,91)(H,75,87)(H,76,88)(H,77,92)(H,78,89)(H,79,86)(H,80,93)(H,81,90)(H,94,95)/t38-,39+,40+,50+,52+,53+,54+,55+,58+,59+,60+/m1/s1.
What are the key properties of (2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S,3S)-2-[3-[6-[2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]ethyl]dibenzofuran-4-yl]propanoylamino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid?
(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S,3S)-2-[3-[6-[2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]ethyl]dibenzofuran-4-yl]propanoylamino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 1322.53 g/mol, XLogP of 2.63, 35 rotatable bonds, 15 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S,3S)-2-[3-[6-[2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]ethyl]dibenzofuran-4-yl]propanoylamino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 56675496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).