(2S)-1-[(2S)-6-amino-2-[[(2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid

C23H33N5O4 — CID 11442130

IUPAC(2S)-1-[(2S)-6-amino-2-[[(2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid
SMILESCN[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C23H33N5O4/c1-25-19(13-15-14-26-17-8-3-2-7-16(15)17)21(29)27-18(9-4-5-11-24)22(30)28-12-6-10-20(28)23(31)32/h2-3,7-8,14,18-20,25-26H,4-6,9-13,24H2,1H3,(H,27,29)(H,31,32)/t18-,19-,20-/m0/s1
InChIKeyHBNMTAKKOHWSRE-UFYCRDLUSA-N
MW443.55 g/mol
LogP0.99
Rot. Bonds11

About (2S)-1-[(2S)-6-amino-2-[[(2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[(2S)-6-amino-2-[[(2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 11442130) has the molecular formula C23H33N5O4 and a molecular weight of 443.55 g/mol. Its IUPAC name is (2S)-1-[(2S)-6-amino-2-[[(2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(2S)-6-amino-2-[[(2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid
PubChem CID11442130
Molecular FormulaC23H33N5O4
Molecular Weight443.55 g/mol
Exact Mass443.25
IUPAC Name(2S)-1-[(2S)-6-amino-2-[[(2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid
SMILESCN[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C23H33N5O4/c1-25-19(13-15-14-26-17-8-3-2-7-16(15)17)21(29)27-18(9-4-5-11-24)22(30)28-12-6-10-20(28)23(31)32/h2-3,7-8,14,18-20,25-26H,4-6,9-13,24H2,1H3,(H,27,29)(H,31,32)/t18-,19-,20-/m0/s1
InChIKeyHBNMTAKKOHWSRE-UFYCRDLUSA-N
XLogP0.99
TPSA140.55 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 50.99
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[[6-amino-2-[(2-amino-4-carboxybutanoyl)amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxylic acid
CID 22697338
1-[2-[[6-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylic acid
CID 19946468
1-[6-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid
CID 19945475
1-[2-[[2-(2-aminopropanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylic acid
CID 18239362
2-[[1-[6-amino-2-[(2-amino-3-hydroxypropanoyl)amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18741800
1-[2-[[2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carboxylic acid
CID 18491688
(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxylic acid
CID 101242218
1-[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylic acid
CID 19940890
1-[2-[[2-(2-aminopropanoylamino)-3-carboxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxylic acid
CID 18234128
6-amino-2-[[2-[[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoic acid
CID 18300286
6-amino-2-[[1-[2-[(2-amino-3-hydroxypropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid
CID 18744190
1-[2-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxylic acid
CID 18234528

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-6-amino-2-[[(2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(2S)-6-amino-2-[[(2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid (CID 11442130) is (2S)-1-[(2S)-6-amino-2-[[(2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(2S)-6-amino-2-[[(2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(2S)-6-amino-2-[[(2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid is CN[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-[(2S)-6-amino-2-[[(2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is HBNMTAKKOHWSRE-UFYCRDLUSA-N. The full InChI is InChI=1S/C23H33N5O4/c1-25-19(13-15-14-26-17-8-3-2-7-16(15)17)21(29)27-18(9-4-5-11-24)22(30)28-12-6-10-20(28)23(31)32/h2-3,7-8,14,18-20,25-26H,4-6,9-13,24H2,1H3,(H,27,29)(H,31,32)/t18-,19-,20-/m0/s1.
What are the key properties of (2S)-1-[(2S)-6-amino-2-[[(2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[(2S)-6-amino-2-[[(2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 443.55 g/mol, XLogP of 0.99, 11 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-6-amino-2-[[(2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 11442130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).