5-N-[(2S)-6-amino-1-[[(2S)-3-hydroxy-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]-2-N-(diaminomethylidene)-1H-pyrrole-2,5-dicarboxamide;bis(2,2,2-trifluoroacetic acid)

C30H34F6N8O9 — CID 16754226

IUPAC5-N-[(2S)-6-amino-1-[[(2S)-3-hydroxy-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]-2-N-(diaminomethylidene)-1H-pyrrole-2,5-dicarboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESNCCCC[C@H](NC(=O)c1ccc(C(=O)N=C(N)N)[nH]1)C(=O)N[C@@H](CO)C(=O)Nc1ccc2ccccc2c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C26H32N8O5.2C2HF3O2/c27-12-4-3-7-18(32-23(37)19-10-11-20(31-19)24(38)34-26(28)29)22(36)33-21(14-35)25(39)30-17-9-8-15-5-1-2-6-16(15)13-17;2*3-2(4,5)1(6)7/h1-2,5-6,8-11,13,18,21,31,35H,3-4,7,12,14,27H2,(H,30,39)(H,32,37)(H,33,36)(H4,28,29,34,38);2*(H,6,7)/t18-,21-;;/m0../s1
InChIKeyTZQDAYIRSYCJGI-AEOSXFHFSA-N
MW764.64 g/mol
LogP1.19
Rot. Bonds12

About 5-N-[(2S)-6-amino-1-[[(2S)-3-hydroxy-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]-2-N-(diaminomethylidene)-1H-pyrrole-2,5-dicarboxamide;bis(2,2,2-trifluoroacetic acid)

5-N-[(2S)-6-amino-1-[[(2S)-3-hydroxy-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]-2-N-(diaminomethylidene)-1H-pyrrole-2,5-dicarboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 16754226) has the molecular formula C30H34F6N8O9 and a molecular weight of 764.64 g/mol. Its IUPAC name is 5-N-[(2S)-6-amino-1-[[(2S)-3-hydroxy-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]-2-N-(diaminomethylidene)-1H-pyrrole-2,5-dicarboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name5-N-[(2S)-6-amino-1-[[(2S)-3-hydroxy-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]-2-N-(diaminomethylidene)-1H-pyrrole-2,5-dicarboxamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID16754226
Molecular FormulaC30H34F6N8O9
Molecular Weight764.64 g/mol
Exact Mass764.24
IUPAC Name5-N-[(2S)-6-amino-1-[[(2S)-3-hydroxy-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]-2-N-(diaminomethylidene)-1H-pyrrole-2,5-dicarboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESNCCCC[C@H](NC(=O)c1ccc(C(=O)N=C(N)N)[nH]1)C(=O)N[C@@H](CO)C(=O)Nc1ccc2ccccc2c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C26H32N8O5.2C2HF3O2/c27-12-4-3-7-18(32-23(37)19-10-11-20(31-19)24(38)34-26(28)29)22(36)33-21(14-35)25(39)30-17-9-8-15-5-1-2-6-16(15)13-17;2*3-2(4,5)1(6)7/h1-2,5-6,8-11,13,18,21,31,35H,3-4,7,12,14,27H2,(H,30,39)(H,32,37)(H,33,36)(H4,28,29,34,38);2*(H,6,7)/t18-,21-;;/m0../s1
InChIKeyTZQDAYIRSYCJGI-AEOSXFHFSA-N
XLogP1.19
TPSA305.41 Ų
H-Bond Donors10
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.64
LogP ≤ 51.19
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 5-N-[(2S)-6-amino-1-[[(2S)-3-hydroxy-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]-2-N-(diaminomethylidene)-1H-pyrrole-2,5-dicarboxamide;bis(2,2,2-trifluoroacetic acid) with MolForge

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Related Compounds

5-N-[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]-2-N-(diaminomethylidene)-1H-pyrrole-2,5-dicarboxamide
CID 102035715
N-[(2R)-6-amino-1-[4-[bis[4-[[(2R)-6-amino-2-(1H-indole-2-carbonylamino)hexanoyl]amino]phenyl]methyl]anilino]-1-oxohexan-2-yl]-1H-indole-2-carboxamide;hydrochloride
CID 87971699
benzyl N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-(naphthalen-2-ylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]carbamate
CID 67601662
(2S)-2-[[(2S)-2-[[(2R)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)-N-naphthalen-2-ylpentanamide
CID 54435355
5-amino-2-[(2-aminoacetyl)-(2-phenylethyl)amino]-N-naphthalen-2-ylpentanamide;2,2,2-trifluoroacetic acid
CID 23299307
carbonic acid;(2S)-2,5-diamino-N-naphthalen-2-ylpentanamide
CID 90473324
benzyl N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2R)-5-(diaminomethylideneamino)-1-(naphthalen-2-ylamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 124587468
tert-butyl N-[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(naphthalen-2-ylamino)-1-oxohexan-2-yl]carbamate
CID 135564367
naphthalen-2-yl (2S)-5-amino-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]pentanoate;2,2,2-trifluoroacetic acid
CID 20662291
N-[(2R)-6-amino-1-[4-[bis[4-[[(2R)-6-amino-2-[(5-hydroxy-1H-indole-2-carbonyl)amino]hexanoyl]amino]phenyl]methyl]anilino]-1-oxohexan-2-yl]-5-hydroxy-1H-indole-2-carboxamide;hydrochloride
CID 87971603
S-naphthalen-2-yl (2S)-5-amino-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]pentanethioate;2,2,2-trifluoroacetic acid
CID 20662292
N-[(2S)-6-amino-1-(4-methylanilino)-1-oxohexan-2-yl]-3-methoxynaphthalene-2-carboxamide
CID 91451384

Frequently Asked Questions

What is the IUPAC name of 5-N-[(2S)-6-amino-1-[[(2S)-3-hydroxy-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]-2-N-(diaminomethylidene)-1H-pyrrole-2,5-dicarboxamide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 5-N-[(2S)-6-amino-1-[[(2S)-3-hydroxy-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]-2-N-(diaminomethylidene)-1H-pyrrole-2,5-dicarboxamide;bis(2,2,2-trifluoroacetic acid) (CID 16754226) is 5-N-[(2S)-6-amino-1-[[(2S)-3-hydroxy-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]-2-N-(diaminomethylidene)-1H-pyrrole-2,5-dicarboxamide;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 5-N-[(2S)-6-amino-1-[[(2S)-3-hydroxy-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]-2-N-(diaminomethylidene)-1H-pyrrole-2,5-dicarboxamide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 5-N-[(2S)-6-amino-1-[[(2S)-3-hydroxy-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]-2-N-(diaminomethylidene)-1H-pyrrole-2,5-dicarboxamide;bis(2,2,2-trifluoroacetic acid) is NCCCC[C@H](NC(=O)c1ccc(C(=O)N=C(N)N)[nH]1)C(=O)N[C@@H](CO)C(=O)Nc1ccc2ccccc2c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 5-N-[(2S)-6-amino-1-[[(2S)-3-hydroxy-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]-2-N-(diaminomethylidene)-1H-pyrrole-2,5-dicarboxamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is TZQDAYIRSYCJGI-AEOSXFHFSA-N. The full InChI is InChI=1S/C26H32N8O5.2C2HF3O2/c27-12-4-3-7-18(32-23(37)19-10-11-20(31-19)24(38)34-26(28)29)22(36)33-21(14-35)25(39)30-17-9-8-15-5-1-2-6-16(15)13-17;2*3-2(4,5)1(6)7/h1-2,5-6,8-11,13,18,21,31,35H,3-4,7,12,14,27H2,(H,30,39)(H,32,37)(H,33,36)(H4,28,29,34,38);2*(H,6,7)/t18-,21-;;/m0../s1.
What are the key properties of 5-N-[(2S)-6-amino-1-[[(2S)-3-hydroxy-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]-2-N-(diaminomethylidene)-1H-pyrrole-2,5-dicarboxamide;bis(2,2,2-trifluoroacetic acid)?
5-N-[(2S)-6-amino-1-[[(2S)-3-hydroxy-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]-2-N-(diaminomethylidene)-1H-pyrrole-2,5-dicarboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 764.64 g/mol, XLogP of 1.19, 12 rotatable bonds, 10 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-[(2S)-6-amino-1-[[(2S)-3-hydroxy-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]-2-N-(diaminomethylidene)-1H-pyrrole-2,5-dicarboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 16754226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).