(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid

C54H91N13O16 — CID 15948600

IUPAC(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid
SMILESCC[C@H](C)[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C54H91N13O16/c1-3-32(2)45(59)53(81)65-37(20-10-14-30-58)48(76)61-34(17-7-11-27-55)46(74)60-35(18-8-12-28-56)47(75)63-39(22-25-43(70)71)51(79)64-38(21-24-42(68)69)50(78)62-36(19-9-13-29-57)49(77)67-41(31-33-15-5-4-6-16-33)52(80)66-40(54(82)83)23-26-44(72)73/h4-6,15-16,32,34-41,45H,3,7-14,17-31,55-59H2,1-2H3,(H,60,74)(H,61,76)(H,62,78)(H,63,75)(H,64,79)(H,65,81)(H,66,80)(H,67,77)(H,68,69)(H,70,71)(H,72,73)(H,82,83)/t32-,34-,35-,36-,37-,38-,39-,40-,41-,45-/m0/s1
InChIKeyBZIDSPOGCIZEJV-LVBNCEHZSA-N
MW1178.40 g/mol
LogP-2.32
Rot. Bonds46

About (2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid

(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid (PubChem CID 15948600) has the molecular formula C54H91N13O16 and a molecular weight of 1178.40 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid
PubChem CID15948600
Molecular FormulaC54H91N13O16
Molecular Weight1178.40 g/mol
Exact Mass1177.67
IUPAC Name(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid
SMILESCC[C@H](C)[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C54H91N13O16/c1-3-32(2)45(59)53(81)65-37(20-10-14-30-58)48(76)61-34(17-7-11-27-55)46(74)60-35(18-8-12-28-56)47(75)63-39(22-25-43(70)71)51(79)64-38(21-24-42(68)69)50(78)62-36(19-9-13-29-57)49(77)67-41(31-33-15-5-4-6-16-33)52(80)66-40(54(82)83)23-26-44(72)73/h4-6,15-16,32,34-41,45H,3,7-14,17-31,55-59H2,1-2H3,(H,60,74)(H,61,76)(H,62,78)(H,63,75)(H,64,79)(H,65,81)(H,66,80)(H,67,77)(H,68,69)(H,70,71)(H,72,73)(H,82,83)/t32-,34-,35-,36-,37-,38-,39-,40-,41-,45-/m0/s1
InChIKeyBZIDSPOGCIZEJV-LVBNCEHZSA-N
XLogP-2.32
TPSA512.10 Ų
H-Bond Donors17
H-Bond Acceptors17
Rotatable Bonds46
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001178.40
LogP ≤ 5-2.32
H-Bond Donors ≤ 517
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze (2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid with MolForge

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Launch Full Analysis

Related Compounds

6-amino-2-[[6-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-phenylpropanoyl]amino]hexanoyl]amino]hexanoic acid
CID 18296830
5-amino-2-[[2-[[6-amino-2-[(2-amino-3-methylpentanoyl)amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid
CID 18296066
6-amino-2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-4-carboxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoic acid
CID 18293780
2-[[6-amino-2-[[6-amino-2-[(2-amino-3-methylpentanoyl)amino]hexanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid
CID 18296033
6-amino-2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid
CID 18297667
4-[(2-amino-3-methylpentanoyl)amino]-5-[(1-carboxy-2-phenylethyl)amino]-5-oxopentanoic acid
CID 18221710
2-[[2-[[6-amino-2-[(2-amino-3-methylpentanoyl)amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoic acid
CID 18296064
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]hexanoic acid
CID 175947499
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid
CID 18502467
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid
CID 18296904
6-amino-2-[[2-[[6-amino-2-[(2-amino-3-methylpentanoyl)amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoic acid
CID 18296170
2-[[6-amino-2-[[2-[[2-[[4-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]-4-methylpentanoic acid
CID 18751446

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid (CID 15948600) is (2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid is CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid?
The InChIKey is BZIDSPOGCIZEJV-LVBNCEHZSA-N. The full InChI is InChI=1S/C54H91N13O16/c1-3-32(2)45(59)53(81)65-37(20-10-14-30-58)48(76)61-34(17-7-11-27-55)46(74)60-35(18-8-12-28-56)47(75)63-39(22-25-43(70)71)51(79)64-38(21-24-42(68)69)50(78)62-36(19-9-13-29-57)49(77)67-41(31-33-15-5-4-6-16-33)52(80)66-40(54(82)83)23-26-44(72)73/h4-6,15-16,32,34-41,45H,3,7-14,17-31,55-59H2,1-2H3,(H,60,74)(H,61,76)(H,62,78)(H,63,75)(H,64,79)(H,65,81)(H,66,80)(H,67,77)(H,68,69)(H,70,71)(H,72,73)(H,82,83)/t32-,34-,35-,36-,37-,38-,39-,40-,41-,45-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid?
(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid has a molecular weight of 1178.40 g/mol, XLogP of -2.32, 46 rotatable bonds, 17 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid is sourced from PubChem (CID 15948600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).