(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid

C68H90N14O12 — CID 44572850

IUPAC(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
SMILESCC(C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)O
InChIInChI=1S/C68H90N14O12/c1-37(2)57(80-60(85)48(71)31-41-34-72-49-19-9-6-16-45(41)49)65(90)76-53(23-13-15-29-70)62(87)81-58(38(3)4)66(91)78-55(32-42-35-73-50-20-10-7-17-46(42)50)63(88)75-52(22-12-14-28-69)61(86)77-54(30-40-24-26-44(84)27-25-40)64(89)82-59(39(5)83)67(92)79-56(68(93)94)33-43-36-74-51-21-11-8-18-47(43)51/h6-11,16-21,24-27,34-39,48,52-59,72-74,83-84H,12-15,22-23,28-33,69-71H2,1-5H3,(H,75,88)(H,76,90)(H,77,86)(H,78,91)(H,79,92)(H,80,85)(H,81,87)(H,82,89)(H,93,94)/t39-,48+,52+,53+,54+,55+,56+,57+,58+,59+/m1/s1
InChIKeyNVOXQKGIYMERQJ-LHODJLEGSA-N
MW1295.55 g/mol
LogP2.35
Rot. Bonds36

About (2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid

(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 44572850) has the molecular formula C68H90N14O12 and a molecular weight of 1295.55 g/mol. Its IUPAC name is (2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
PubChem CID44572850
Molecular FormulaC68H90N14O12
Molecular Weight1295.55 g/mol
Exact Mass1294.69
IUPAC Name(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
SMILESCC(C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)O
InChIInChI=1S/C68H90N14O12/c1-37(2)57(80-60(85)48(71)31-41-34-72-49-19-9-6-16-45(41)49)65(90)76-53(23-13-15-29-70)62(87)81-58(38(3)4)66(91)78-55(32-42-35-73-50-20-10-7-17-46(42)50)63(88)75-52(22-12-14-28-69)61(86)77-54(30-40-24-26-44(84)27-25-40)64(89)82-59(39(5)83)67(92)79-56(68(93)94)33-43-36-74-51-21-11-8-18-47(43)51/h6-11,16-21,24-27,34-39,48,52-59,72-74,83-84H,12-15,22-23,28-33,69-71H2,1-5H3,(H,75,88)(H,76,90)(H,77,86)(H,78,91)(H,79,92)(H,80,85)(H,81,87)(H,82,89)(H,93,94)/t39-,48+,52+,53+,54+,55+,56+,57+,58+,59+/m1/s1
InChIKeyNVOXQKGIYMERQJ-LHODJLEGSA-N
XLogP2.35
TPSA435.99 Ų
H-Bond Donors17
H-Bond Acceptors14
Rotatable Bonds36
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001295.55
LogP ≤ 52.35
H-Bond Donors ≤ 517
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze (2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The IUPAC name of (2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid (CID 44572850) is (2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid.
What is the SMILES notation for (2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The canonical SMILES for (2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid is CC(C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)O.
What is the InChIKey of (2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The InChIKey is NVOXQKGIYMERQJ-LHODJLEGSA-N. The full InChI is InChI=1S/C68H90N14O12/c1-37(2)57(80-60(85)48(71)31-41-34-72-49-19-9-6-16-45(41)49)65(90)76-53(23-13-15-29-70)62(87)81-58(38(3)4)66(91)78-55(32-42-35-73-50-20-10-7-17-46(42)50)63(88)75-52(22-12-14-28-69)61(86)77-54(30-40-24-26-44(84)27-25-40)64(89)82-59(39(5)83)67(92)79-56(68(93)94)33-43-36-74-51-21-11-8-18-47(43)51/h6-11,16-21,24-27,34-39,48,52-59,72-74,83-84H,12-15,22-23,28-33,69-71H2,1-5H3,(H,75,88)(H,76,90)(H,77,86)(H,78,91)(H,79,92)(H,80,85)(H,81,87)(H,82,89)(H,93,94)/t39-,48+,52+,53+,54+,55+,56+,57+,58+,59+/m1/s1.
What are the key properties of (2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 1295.55 g/mol, XLogP of 2.35, 36 rotatable bonds, 17 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 44572850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).