tetrakis((2S)-2-[[(2S)-2-azaniumyl-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoate);trihydrate

C80H90N12O15 — CID 139059821

IUPACtetrakis((2S)-2-[[(2S)-2-azaniumyl-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoate);trihydrate
SMILESO.O.O.[NH3+][C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-].[NH3+][C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-].[NH3+][C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-].[NH3+][C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-]
InChIInChI=1S/4C20H21N3O3.3H2O/c4*21-16(10-13-6-2-1-3-7-13)19(24)23-18(20(25)26)11-14-12-22-17-9-5-4-8-15(14)17;;;/h4*1-9,12,16,18,22H,10-11,21H2,(H,23,24)(H,25,26);3*1H2/t4*16-,18-;;;/m0000.../s1
InChIKeyCIJHHKACKXGIBA-VTYCLHPISA-N
MW1459.67 g/mol
LogP-3.28
Rot. Bonds28

About tetrakis((2S)-2-[[(2S)-2-azaniumyl-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoate);trihydrate

tetrakis((2S)-2-[[(2S)-2-azaniumyl-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoate);trihydrate (PubChem CID 139059821) has the molecular formula C80H90N12O15 and a molecular weight of 1459.67 g/mol. Its IUPAC name is tetrakis((2S)-2-[[(2S)-2-azaniumyl-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoate);trihydrate.

Molecular Properties

Compound Nametetrakis((2S)-2-[[(2S)-2-azaniumyl-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoate);trihydrate
PubChem CID139059821
Molecular FormulaC80H90N12O15
Molecular Weight1459.67 g/mol
Exact Mass1458.66
IUPAC Nametetrakis((2S)-2-[[(2S)-2-azaniumyl-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoate);trihydrate
SMILESO.O.O.[NH3+][C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-].[NH3+][C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-].[NH3+][C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-].[NH3+][C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-]
InChIInChI=1S/4C20H21N3O3.3H2O/c4*21-16(10-13-6-2-1-3-7-13)19(24)23-18(20(25)26)11-14-12-22-17-9-5-4-8-15(14)17;;;/h4*1-9,12,16,18,22H,10-11,21H2,(H,23,24)(H,25,26);3*1H2/t4*16-,18-;;;/m0000.../s1
InChIKeyCIJHHKACKXGIBA-VTYCLHPISA-N
XLogP-3.28
TPSA545.14 Ų
H-Bond Donors12
H-Bond Acceptors12
Rotatable Bonds28
Heavy Atoms107
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001459.67
LogP ≤ 5-3.28
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1012

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Related Compounds

Gramicidin A
CID 16132269
Gramicidina
CID 16130140
Gramicidin D
CID 45267103
Teprotide
CID 443376
Tryptophyltryptophan
CID 88656
Gramicidin
CID 16170150
c[L-Phe-D-pro-L-Phe-L-trp]
CID 44583372
PD 145065
CID 123959
Peptidyl-Dipeptidase A
CID 37056
Irl-2500
CID 5311192
GR 94800
CID 5487475
N-Acetyltryptophyl-N~1~-{3-[1-(N-acetyltryptophylvalyl)pyrrolidin-2-YL]-1-benzyl-2,3-dihydroxypropyl}valinamide
CID 6102706

Frequently Asked Questions

What is the IUPAC name of tetrakis((2S)-2-[[(2S)-2-azaniumyl-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoate);trihydrate?
The IUPAC name of tetrakis((2S)-2-[[(2S)-2-azaniumyl-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoate);trihydrate (CID 139059821) is tetrakis((2S)-2-[[(2S)-2-azaniumyl-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoate);trihydrate.
What is the SMILES notation for tetrakis((2S)-2-[[(2S)-2-azaniumyl-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoate);trihydrate?
The canonical SMILES for tetrakis((2S)-2-[[(2S)-2-azaniumyl-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoate);trihydrate is O.O.O.[NH3+][C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-].[NH3+][C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-].[NH3+][C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-].[NH3+][C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-].
What is the InChIKey of tetrakis((2S)-2-[[(2S)-2-azaniumyl-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoate);trihydrate?
The InChIKey is CIJHHKACKXGIBA-VTYCLHPISA-N. The full InChI is InChI=1S/4C20H21N3O3.3H2O/c4*21-16(10-13-6-2-1-3-7-13)19(24)23-18(20(25)26)11-14-12-22-17-9-5-4-8-15(14)17;;;/h4*1-9,12,16,18,22H,10-11,21H2,(H,23,24)(H,25,26);3*1H2/t4*16-,18-;;;/m0000.../s1.
What are the key properties of tetrakis((2S)-2-[[(2S)-2-azaniumyl-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoate);trihydrate?
tetrakis((2S)-2-[[(2S)-2-azaniumyl-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoate);trihydrate has a molecular weight of 1459.67 g/mol, XLogP of -3.28, 28 rotatable bonds, 12 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis((2S)-2-[[(2S)-2-azaniumyl-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoate);trihydrate is sourced from PubChem (CID 139059821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).