(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-N-[4-[bis(2-chloroethyl)amino]phenyl]hexanamide;bis(2,2,2-trifluoroacetic acid)

C31H48Cl2F6N6O7 — CID 131885814

IUPAC(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-N-[4-[bis(2-chloroethyl)amino]phenyl]hexanamide;bis(2,2,2-trifluoroacetic acid)
SMILESCC(C)C[C@H](NC(=O)[C@H](N)C(C)C)C(=O)N[C@@H](CCCCN)C(=O)Nc1ccc(N(CCCl)CCCl)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C27H46Cl2N6O3.2C2HF3O2/c1-18(2)17-23(34-27(38)24(31)19(3)4)26(37)33-22(7-5-6-14-30)25(36)32-20-8-10-21(11-9-20)35(15-12-28)16-13-29;2*3-2(4,5)1(6)7/h8-11,18-19,22-24H,5-7,12-17,30-31H2,1-4H3,(H,32,36)(H,33,37)(H,34,38);2*(H,6,7)/t22-,23-,24+;;/m0../s1
InChIKeyQRKXYRPSZITIEH-FHBUWTGASA-N
MW801.65 g/mol
LogP4.30
Rot. Bonds18

About (2S)-6-amino-2-[[(2S)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-N-[4-[bis(2-chloroethyl)amino]phenyl]hexanamide;bis(2,2,2-trifluoroacetic acid)

(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-N-[4-[bis(2-chloroethyl)amino]phenyl]hexanamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 131885814) has the molecular formula C31H48Cl2F6N6O7 and a molecular weight of 801.65 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(2S)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-N-[4-[bis(2-chloroethyl)amino]phenyl]hexanamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-N-[4-[bis(2-chloroethyl)amino]phenyl]hexanamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID131885814
Molecular FormulaC31H48Cl2F6N6O7
Molecular Weight801.65 g/mol
Exact Mass800.29
IUPAC Name(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-N-[4-[bis(2-chloroethyl)amino]phenyl]hexanamide;bis(2,2,2-trifluoroacetic acid)
SMILESCC(C)C[C@H](NC(=O)[C@H](N)C(C)C)C(=O)N[C@@H](CCCCN)C(=O)Nc1ccc(N(CCCl)CCCl)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C27H46Cl2N6O3.2C2HF3O2/c1-18(2)17-23(34-27(38)24(31)19(3)4)26(37)33-22(7-5-6-14-30)25(36)32-20-8-10-21(11-9-20)35(15-12-28)16-13-29;2*3-2(4,5)1(6)7/h8-11,18-19,22-24H,5-7,12-17,30-31H2,1-4H3,(H,32,36)(H,33,37)(H,34,38);2*(H,6,7)/t22-,23-,24+;;/m0../s1
InChIKeyQRKXYRPSZITIEH-FHBUWTGASA-N
XLogP4.30
TPSA217.18 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500801.65
LogP ≤ 54.30
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze (2S)-6-amino-2-[[(2S)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-N-[4-[bis(2-chloroethyl)amino]phenyl]hexanamide;bis(2,2,2-trifluoroacetic acid) with MolForge

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Related Compounds

4-[4-[[(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-N-propylanilino]butanoic acid;dihydrochloride
CID 70522790
N-(7-amino-1-chloro-2-oxoheptan-3-yl)-2-[(2-amino-3-methylbutanoyl)amino]-4-methylpentanamide;hydrochloride
CID 172640178
4-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-6-aminohexanoyl]amino](113C)cyclohexa-1,3,5-triene-1-carboxylic acid
CID 91337202
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid
CID 54575440
(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-N-(2-aminophenyl)hexanamide
CID 70557827
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid;2,2,2-trifluoroacetic acid
CID 135397152
(2S,3R)-2-[[(2S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-2-amino-3-methylbutanoyl]amino]hexanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoic acid
CID 16739540
6-amino-2-[[2-[[2-[[2-[[5-amino-2-[[6-amino-2-[(2-amino-3-methylbutanoyl)amino]hexanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]hexanoic acid
CID 21265368
6-amino-2-[[(2R)-2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]-N-(4-methylphenyl)hexanamide
CID 135202870
2-[[6-amino-2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]hexanoyl]amino]-4-methylpentanoic acid
CID 18236775
2-[[6-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-4-methylpentanoic acid
CID 18750517
2-[[2-[[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]amino]-4-methylpentanoyl]amino]propanoic acid
CID 18749689

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[[(2S)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-N-[4-[bis(2-chloroethyl)amino]phenyl]hexanamide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of (2S)-6-amino-2-[[(2S)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-N-[4-[bis(2-chloroethyl)amino]phenyl]hexanamide;bis(2,2,2-trifluoroacetic acid) (CID 131885814) is (2S)-6-amino-2-[[(2S)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-N-[4-[bis(2-chloroethyl)amino]phenyl]hexanamide;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (2S)-6-amino-2-[[(2S)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-N-[4-[bis(2-chloroethyl)amino]phenyl]hexanamide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (2S)-6-amino-2-[[(2S)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-N-[4-[bis(2-chloroethyl)amino]phenyl]hexanamide;bis(2,2,2-trifluoroacetic acid) is CC(C)C[C@H](NC(=O)[C@H](N)C(C)C)C(=O)N[C@@H](CCCCN)C(=O)Nc1ccc(N(CCCl)CCCl)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of (2S)-6-amino-2-[[(2S)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-N-[4-[bis(2-chloroethyl)amino]phenyl]hexanamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is QRKXYRPSZITIEH-FHBUWTGASA-N. The full InChI is InChI=1S/C27H46Cl2N6O3.2C2HF3O2/c1-18(2)17-23(34-27(38)24(31)19(3)4)26(37)33-22(7-5-6-14-30)25(36)32-20-8-10-21(11-9-20)35(15-12-28)16-13-29;2*3-2(4,5)1(6)7/h8-11,18-19,22-24H,5-7,12-17,30-31H2,1-4H3,(H,32,36)(H,33,37)(H,34,38);2*(H,6,7)/t22-,23-,24+;;/m0../s1.
What are the key properties of (2S)-6-amino-2-[[(2S)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-N-[4-[bis(2-chloroethyl)amino]phenyl]hexanamide;bis(2,2,2-trifluoroacetic acid)?
(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-N-[4-[bis(2-chloroethyl)amino]phenyl]hexanamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 801.65 g/mol, XLogP of 4.30, 18 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-2-[[(2S)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-N-[4-[bis(2-chloroethyl)amino]phenyl]hexanamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 131885814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).