4-[[(2S)-2-[[(2S,3R)-2-[[(2S)-6-acetamido-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]butanoic acid

C58H73N11O12 — CID 10170676

IUPAC4-[[(2S)-2-[[(2S,3R)-2-[[(2S)-6-acetamido-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]butanoic acid
SMILESCC(=O)NCCCC[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCCC(=O)O)[C@@H](C)O
InChIInChI=1S/C58H73N11O12/c1-35(70)51(58(81)68-45(29-37-17-6-3-7-18-37)53(76)62-28-16-26-50(73)74)69-54(77)44(25-14-15-27-61-36(2)71)64-57(80)48(32-40-34-63-43-24-13-12-23-41(40)43)67-56(79)47(31-39-21-10-5-11-22-39)66-55(78)46(30-38-19-8-4-9-20-38)65-52(75)42(59)33-49(60)72/h3-13,17-24,34-35,42,44-48,51,63,70H,14-16,25-33,59H2,1-2H3,(H2,60,72)(H,61,71)(H,62,76)(H,64,80)(H,65,75)(H,66,78)(H,67,79)(H,68,81)(H,69,77)(H,73,74)/t35-,42+,44+,45+,46+,47+,48-,51+/m1/s1
InChIKeyCDWNRQZUIMOHAH-QPZXAXBSSA-N
MW1116.29 g/mol
LogP0.22
Rot. Bonds33

About 4-[[(2S)-2-[[(2S,3R)-2-[[(2S)-6-acetamido-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]butanoic acid

4-[[(2S)-2-[[(2S,3R)-2-[[(2S)-6-acetamido-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]butanoic acid (PubChem CID 10170676) has the molecular formula C58H73N11O12 and a molecular weight of 1116.29 g/mol. Its IUPAC name is 4-[[(2S)-2-[[(2S,3R)-2-[[(2S)-6-acetamido-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[(2S)-2-[[(2S,3R)-2-[[(2S)-6-acetamido-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]butanoic acid
PubChem CID10170676
Molecular FormulaC58H73N11O12
Molecular Weight1116.29 g/mol
Exact Mass1115.54
IUPAC Name4-[[(2S)-2-[[(2S,3R)-2-[[(2S)-6-acetamido-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]butanoic acid
SMILESCC(=O)NCCCC[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCCC(=O)O)[C@@H](C)O
InChIInChI=1S/C58H73N11O12/c1-35(70)51(58(81)68-45(29-37-17-6-3-7-18-37)53(76)62-28-16-26-50(73)74)69-54(77)44(25-14-15-27-61-36(2)71)64-57(80)48(32-40-34-63-43-24-13-12-23-41(40)43)67-56(79)47(31-39-21-10-5-11-22-39)66-55(78)46(30-38-19-8-4-9-20-38)65-52(75)42(59)33-49(60)72/h3-13,17-24,34-35,42,44-48,51,63,70H,14-16,25-33,59H2,1-2H3,(H2,60,72)(H,61,71)(H,62,76)(H,64,80)(H,65,75)(H,66,78)(H,67,79)(H,68,81)(H,69,77)(H,73,74)/t35-,42+,44+,45+,46+,47+,48-,51+/m1/s1
InChIKeyCDWNRQZUIMOHAH-QPZXAXBSSA-N
XLogP0.22
TPSA375.23 Ų
H-Bond Donors13
H-Bond Acceptors12
Rotatable Bonds33
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001116.29
LogP ≤ 50.22
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 4-[[(2S)-2-[[(2S,3R)-2-[[(2S)-6-acetamido-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]butanoic acid with MolForge

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Related Compounds

3-[[(2S)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid
CID 10213674
4-[[(2S)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,5-diaminopentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]butanoic acid
CID 10235344
5-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid
CID 22658576
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 22659195
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 22658795
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoic acid
CID 22658808
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid
CID 91666344
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoic acid
CID 22657603
(2S)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoic acid
CID 175862690
(2S,3R)-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoic acid
CID 175693538
4-amino-5-[[1-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 22699711
3-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-[[1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 19943522

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-2-[[(2S,3R)-2-[[(2S)-6-acetamido-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]butanoic acid?
The IUPAC name of 4-[[(2S)-2-[[(2S,3R)-2-[[(2S)-6-acetamido-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]butanoic acid (CID 10170676) is 4-[[(2S)-2-[[(2S,3R)-2-[[(2S)-6-acetamido-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]butanoic acid.
What is the SMILES notation for 4-[[(2S)-2-[[(2S,3R)-2-[[(2S)-6-acetamido-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]butanoic acid?
The canonical SMILES for 4-[[(2S)-2-[[(2S,3R)-2-[[(2S)-6-acetamido-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]butanoic acid is CC(=O)NCCCC[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCCC(=O)O)[C@@H](C)O.
What is the InChIKey of 4-[[(2S)-2-[[(2S,3R)-2-[[(2S)-6-acetamido-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]butanoic acid?
The InChIKey is CDWNRQZUIMOHAH-QPZXAXBSSA-N. The full InChI is InChI=1S/C58H73N11O12/c1-35(70)51(58(81)68-45(29-37-17-6-3-7-18-37)53(76)62-28-16-26-50(73)74)69-54(77)44(25-14-15-27-61-36(2)71)64-57(80)48(32-40-34-63-43-24-13-12-23-41(40)43)67-56(79)47(31-39-21-10-5-11-22-39)66-55(78)46(30-38-19-8-4-9-20-38)65-52(75)42(59)33-49(60)72/h3-13,17-24,34-35,42,44-48,51,63,70H,14-16,25-33,59H2,1-2H3,(H2,60,72)(H,61,71)(H,62,76)(H,64,80)(H,65,75)(H,66,78)(H,67,79)(H,68,81)(H,69,77)(H,73,74)/t35-,42+,44+,45+,46+,47+,48-,51+/m1/s1.
What are the key properties of 4-[[(2S)-2-[[(2S,3R)-2-[[(2S)-6-acetamido-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]butanoic acid?
4-[[(2S)-2-[[(2S,3R)-2-[[(2S)-6-acetamido-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]butanoic acid has a molecular weight of 1116.29 g/mol, XLogP of 0.22, 33 rotatable bonds, 13 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-2-[[(2S,3R)-2-[[(2S)-6-acetamido-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]butanoic acid is sourced from PubChem (CID 10170676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).