(2R)-2-[[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-4-methylpentanoic acid

C50H70N10O8 — CID 25050356

IUPAC(2R)-2-[[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@@H](NC(=O)[C@@H](CCCCN)NC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@H](Cc1cccnc1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](N)Cc1c[nH]c2ccccc12)C(C)C)C(C)C)C(=O)O
InChIInChI=1S/C50H70N10O8/c1-29(2)23-41(50(67)68)58-45(62)38(20-12-13-21-51)55-48(65)42(30(3)4)60-49(66)43(31(5)6)59-47(64)40(25-33-17-14-22-53-27-33)57-46(63)39(24-32-15-8-7-9-16-32)56-44(61)36(52)26-34-28-54-37-19-11-10-18-35(34)37/h7-11,14-19,22,27-31,36,38-43,54H,12-13,20-21,23-26,51-52H2,1-6H3,(H,55,65)(H,56,61)(H,57,63)(H,58,62)(H,59,64)(H,60,66)(H,67,68)/t36-,38-,39-,40+,41-,42-,43-/m1/s1
InChIKeyRIMRSPBXCMWJPF-XQBAERKLSA-N
MW939.17 g/mol
LogP2.40
Rot. Bonds27

About (2R)-2-[[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-4-methylpentanoic acid

(2R)-2-[[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-4-methylpentanoic acid (PubChem CID 25050356) has the molecular formula C50H70N10O8 and a molecular weight of 939.17 g/mol. Its IUPAC name is (2R)-2-[[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2R)-2-[[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-4-methylpentanoic acid
PubChem CID25050356
Molecular FormulaC50H70N10O8
Molecular Weight939.17 g/mol
Exact Mass938.54
IUPAC Name(2R)-2-[[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@@H](NC(=O)[C@@H](CCCCN)NC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@H](Cc1cccnc1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](N)Cc1c[nH]c2ccccc12)C(C)C)C(C)C)C(=O)O
InChIInChI=1S/C50H70N10O8/c1-29(2)23-41(50(67)68)58-45(62)38(20-12-13-21-51)55-48(65)42(30(3)4)60-49(66)43(31(5)6)59-47(64)40(25-33-17-14-22-53-27-33)57-46(63)39(24-32-15-8-7-9-16-32)56-44(61)36(52)26-34-28-54-37-19-11-10-18-35(34)37/h7-11,14-19,22,27-31,36,38-43,54H,12-13,20-21,23-26,51-52H2,1-6H3,(H,55,65)(H,56,61)(H,57,63)(H,58,62)(H,59,64)(H,60,66)(H,67,68)/t36-,38-,39-,40+,41-,42-,43-/m1/s1
InChIKeyRIMRSPBXCMWJPF-XQBAERKLSA-N
XLogP2.40
TPSA292.62 Ų
H-Bond Donors10
H-Bond Acceptors10
Rotatable Bonds27
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500939.17
LogP ≤ 52.40
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (2R)-2-[[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-4-methylpentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(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
2-[[2-[[2-(2,6-diaminohexanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid
CID 18309432
2-[[6-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 19949859
(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 10121359
2-[[2-[[6-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid
CID 19946811
(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoic acid
CID 102310313
2-[[2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoic acid
CID 18307799
2-[[6-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid
CID 19947458
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
2-[[6-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-methylbutanoic acid
CID 19949060
(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[(2R)-6-amino-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid
CID 175800841
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid
CID 145458418

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2R)-2-[[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-4-methylpentanoic acid (CID 25050356) is (2R)-2-[[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2R)-2-[[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2R)-2-[[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-4-methylpentanoic acid is CC(C)C[C@@H](NC(=O)[C@@H](CCCCN)NC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@H](Cc1cccnc1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](N)Cc1c[nH]c2ccccc12)C(C)C)C(C)C)C(=O)O.
What is the InChIKey of (2R)-2-[[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-4-methylpentanoic acid?
The InChIKey is RIMRSPBXCMWJPF-XQBAERKLSA-N. The full InChI is InChI=1S/C50H70N10O8/c1-29(2)23-41(50(67)68)58-45(62)38(20-12-13-21-51)55-48(65)42(30(3)4)60-49(66)43(31(5)6)59-47(64)40(25-33-17-14-22-53-27-33)57-46(63)39(24-32-15-8-7-9-16-32)56-44(61)36(52)26-34-28-54-37-19-11-10-18-35(34)37/h7-11,14-19,22,27-31,36,38-43,54H,12-13,20-21,23-26,51-52H2,1-6H3,(H,55,65)(H,56,61)(H,57,63)(H,58,62)(H,59,64)(H,60,66)(H,67,68)/t36-,38-,39-,40+,41-,42-,43-/m1/s1.
What are the key properties of (2R)-2-[[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-4-methylpentanoic acid?
(2R)-2-[[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-4-methylpentanoic acid has a molecular weight of 939.17 g/mol, XLogP of 2.40, 27 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 25050356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).