(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoic acid

C58H86N14O9 — CID 10235479

IUPAC(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc1cnc[nH]1)NC(=O)[C@@H](N)CCCCN)C(=O)O
InChIInChI=1S/C58H86N14O9/c1-33(2)23-45(68-52(74)44(20-12-14-22-60)66-57(79)49(28-38-31-62-32-65-38)67-51(73)41(61)17-11-13-21-59)53(75)70-47(26-36-29-63-42-18-9-7-15-39(36)42)55(77)69-46(24-34(3)4)54(76)71-48(56(78)72-50(58(80)81)25-35(5)6)27-37-30-64-43-19-10-8-16-40(37)43/h7-10,15-16,18-19,29-35,41,44-50,63-64H,11-14,17,20-28,59-61H2,1-6H3,(H,62,65)(H,66,79)(H,67,73)(H,68,74)(H,69,77)(H,70,75)(H,71,76)(H,72,78)(H,80,81)/t41-,44-,45+,46+,47-,48-,49+,50+/m0/s1
InChIKeyWWILKPMHPGYCIR-CZKYKCJISA-N
MW1123.41 g/mol
LogP2.60
Rot. Bonds35

About (2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoic acid

(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoic acid (PubChem CID 10235479) has the molecular formula C58H86N14O9 and a molecular weight of 1123.41 g/mol. Its IUPAC name is (2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoic acid
PubChem CID10235479
Molecular FormulaC58H86N14O9
Molecular Weight1123.41 g/mol
Exact Mass1122.67
IUPAC Name(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc1cnc[nH]1)NC(=O)[C@@H](N)CCCCN)C(=O)O
InChIInChI=1S/C58H86N14O9/c1-33(2)23-45(68-52(74)44(20-12-14-22-60)66-57(79)49(28-38-31-62-32-65-38)67-51(73)41(61)17-11-13-21-59)53(75)70-47(26-36-29-63-42-18-9-7-15-39(36)42)55(77)69-46(24-34(3)4)54(76)71-48(56(78)72-50(58(80)81)25-35(5)6)27-37-30-64-43-19-10-8-16-40(37)43/h7-10,15-16,18-19,29-35,41,44-50,63-64H,11-14,17,20-28,59-61H2,1-6H3,(H,62,65)(H,66,79)(H,67,73)(H,68,74)(H,69,77)(H,70,75)(H,71,76)(H,72,78)(H,80,81)/t41-,44-,45+,46+,47-,48-,49+,50+/m0/s1
InChIKeyWWILKPMHPGYCIR-CZKYKCJISA-N
XLogP2.60
TPSA379.32 Ų
H-Bond Donors14
H-Bond Acceptors12
Rotatable Bonds35
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001123.41
LogP ≤ 52.60
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 175943464
(2R)-2-[[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-4-methylpentanoic acid
CID 25052008
6-amino-2-[[6-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]hexanoic acid
CID 19945472
2-[[6-amino-2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 19996959
2-[[2-[[2-(2,6-diaminohexanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18305568
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoic acid
CID 175703652
2-[[6-amino-2-[[6-amino-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18497256
2-[[2-[[2-(2,6-diaminohexanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoic acid
CID 18309392
2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoic acid
CID 18499756
2-[[2-[[2-(2,6-diaminohexanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18309071
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18301340
2-[[6-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 19949849

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoic acid (CID 10235479) is (2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoic acid is CC(C)C[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc1cnc[nH]1)NC(=O)[C@@H](N)CCCCN)C(=O)O.
What is the InChIKey of (2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoic acid?
The InChIKey is WWILKPMHPGYCIR-CZKYKCJISA-N. The full InChI is InChI=1S/C58H86N14O9/c1-33(2)23-45(68-52(74)44(20-12-14-22-60)66-57(79)49(28-38-31-62-32-65-38)67-51(73)41(61)17-11-13-21-59)53(75)70-47(26-36-29-63-42-18-9-7-15-39(36)42)55(77)69-46(24-34(3)4)54(76)71-48(56(78)72-50(58(80)81)25-35(5)6)27-37-30-64-43-19-10-8-16-40(37)43/h7-10,15-16,18-19,29-35,41,44-50,63-64H,11-14,17,20-28,59-61H2,1-6H3,(H,62,65)(H,66,79)(H,67,73)(H,68,74)(H,69,77)(H,70,75)(H,71,76)(H,72,78)(H,80,81)/t41-,44-,45+,46+,47-,48-,49+,50+/m0/s1.
What are the key properties of (2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoic acid?
(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoic acid has a molecular weight of 1123.41 g/mol, XLogP of 2.60, 35 rotatable bonds, 14 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 10235479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).